Sm11(CoB)40

Alexandria ALEX

Alex-ID: agm006223573 · 空间群: P-42_1c (#114)

Alexandria Database API

基础信息

化学式

Sm11(CoB)40

Alex-ID

agm006223573

元素数

位点数

182

空间群

P-42_1c (#114)

晶系

tetragonal

体积

1,895.76

Å³

晶胞参数 a

7.0226

晶胞参数 b

7.0226

晶胞参数 c

38.4402

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm11(CoB)40

22.00 · 12.1%

80.00 · 44.0%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-0.4698

eV/atom

校正后总能量

-1,293.5254

原始总能量

-1,293.5254

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

92.1861

总磁矩

0.0000

μB

其他信息

原型 ID

A11B40C40_0_spg114

分解产物

Sm(CoB)4 Sm(CoB)2

计算时间

2024-11-12 02:14:01

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006223573).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006223573
data_agm006223573
_cell_length_a     7.02261
_cell_length_b     7.02261
_cell_length_c     38.44024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1895.76164
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.68472 1.00000
  Sm2 Sm 0.50000 0.50000 0.27125 1.00000
  Sm3 Sm 0.00000 0.00000 0.77125 1.00000
  Sm4 Sm 0.00000 0.00000 0.40620 1.00000
  Sm5 Sm 0.50000 0.50000 0.72875 1.00000
  Sm6 Sm 0.50000 0.50000 0.45284 1.00000
  Sm7 Sm 0.50000 0.50000 0.18472 1.00000
  Sm8 Sm 0.00000 0.00000 0.13972 1.00000
  Sm9 Sm 0.00000 0.00000 0.50000 1.00000
  Sm10 Sm 0.50000 0.50000 0.81528 1.00000
  Sm11 Sm 0.00000 0.00000 0.22875 1.00000
  Sm12 Sm 0.50000 0.50000 0.09380 1.00000
  Sm13 Sm 0.50000 0.50000 0.90620 1.00000
  Sm14 Sm 0.50000 0.50000 0.36028 1.00000
  Sm15 Sm 0.00000 0.00000 0.95284 1.00000
  Sm16 Sm 0.00000 0.00000 0.31528 1.00000
  Sm17 Sm 0.00000 0.00000 0.86028 1.00000
  Sm18 Sm 0.50000 0.50000 0.63972 1.00000
  Sm19 Sm 0.50000 0.50000 0.54716 1.00000
  Sm20 Sm 0.00000 0.00000 0.04716 1.00000
  Sm21 Sm 0.00000 0.00000 0.59380 1.00000
  Sm22 Sm 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.11772 0.63924 0.44004 1.00000
  Co2 Co 0.38346 0.85402 0.41110 1.00000
  Co3 Co 0.35357 0.88361 0.81229 1.00000
  Co4 Co 0.85357 0.61639 0.68771 1.00000
  Co5 Co 0.12942 0.62436 0.83929 1.00000
  Co6 Co 0.14598 0.38346 0.58890 1.00000
  Co7 Co 0.86510 0.62009 0.38997 1.00000
  Co8 Co 0.36076 0.11772 0.55996 1.00000
  Co9 Co 0.64178 0.11681 0.01025 1.00000
  Co10 Co 0.61654 0.14598 0.41110 1.00000
  Co11 Co 0.11654 0.35402 0.08890 1.00000
  Co12 Co 0.13082 0.37596 0.78828 1.00000
  Co13 Co 0.87564 0.37058 0.33929 1.00000
  Co14 Co 0.88078 0.36086 0.73759 1.00000
  Co15 Co 0.87596 0.63082 0.28828 1.00000
  Co16 Co 0.36086 0.11922 0.26241 1.00000
  Co17 Co 0.85634 0.38338 0.03936 1.00000
  Co18 Co 0.38228 0.13924 0.05996 1.00000
  Co19 Co 0.11681 0.35822 0.98975 1.00000
  Co20 Co 0.61623 0.85200 0.86165 1.00000
  Co21 Co 0.11623 0.64800 0.63835 1.00000
  Co22 Co 0.64598 0.11654 0.91110 1.00000
  Co23 Co 0.88361 0.64643 0.18771 1.00000
  Co24 Co 0.13914 0.61922 0.23759 1.00000
  Co25 Co 0.64643 0.11639 0.81229 1.00000
  Co26 Co 0.87991 0.63490 0.88997 1.00000
  Co27 Co 0.14366 0.61662 0.03936 1.00000
  Co28 Co 0.35822 0.88319 0.01025 1.00000
  Co29 Co 0.86086 0.38078 0.23759 1.00000
  Co30 Co 0.14178 0.38319 0.48975 1.00000
  Co31 Co 0.37564 0.12942 0.16071 1.00000
  Co32 Co 0.38338 0.14366 0.96064 1.00000
  Co33 Co 0.62404 0.13082 0.21172 1.00000
  Co34 Co 0.61922 0.86086 0.76241 1.00000
  Co35 Co 0.38078 0.13914 0.76241 1.00000
  Co36 Co 0.85822 0.61681 0.48975 1.00000
  Co37 Co 0.11639 0.35357 0.18771 1.00000
  Co38 Co 0.14643 0.38361 0.68771 1.00000
  Co39 Co 0.85200 0.38377 0.13835 1.00000
  Co40 Co 0.88228 0.36076 0.44004 1.00000
  Co41 Co 0.37991 0.86510 0.61003 1.00000
  Co42 Co 0.88346 0.64598 0.08890 1.00000
  Co43 Co 0.61662 0.85634 0.96064 1.00000
  Co44 Co 0.85402 0.61654 0.58890 1.00000
  Co45 Co 0.61772 0.86076 0.05996 1.00000
  Co46 Co 0.35402 0.88346 0.91110 1.00000
  Co47 Co 0.13924 0.61772 0.94004 1.00000
  Co48 Co 0.38377 0.14800 0.86165 1.00000
  Co49 Co 0.86918 0.62404 0.78828 1.00000
  Co50 Co 0.38361 0.85357 0.31229 1.00000
  Co51 Co 0.37058 0.12436 0.66071 1.00000
  Co52 Co 0.63924 0.88228 0.55996 1.00000
  Co53 Co 0.12404 0.36918 0.28828 1.00000
  Co54 Co 0.62942 0.87564 0.66071 1.00000
  Co55 Co 0.88319 0.64178 0.98975 1.00000
  Co56 Co 0.14800 0.61623 0.13835 1.00000
  Co57 Co 0.86076 0.38228 0.94004 1.00000
  Co58 Co 0.63082 0.12404 0.71172 1.00000
  Co59 Co 0.35634 0.11662 0.46064 1.00000
  Co60 Co 0.13490 0.37991 0.38997 1.00000
  Co61 Co 0.12009 0.36510 0.88997 1.00000
  Co62 Co 0.63490 0.12009 0.11003 1.00000
  Co63 Co 0.62436 0.87058 0.16071 1.00000
  Co64 Co 0.64800 0.88377 0.36165 1.00000
  Co65 Co 0.63914 0.88078 0.26241 1.00000
  Co66 Co 0.12436 0.62942 0.33929 1.00000
  Co67 Co 0.88377 0.35200 0.63835 1.00000
  Co68 Co 0.35200 0.11623 0.36165 1.00000
  Co69 Co 0.64366 0.88338 0.46064 1.00000
  Co70 Co 0.61639 0.14643 0.31229 1.00000
  Co71 Co 0.11922 0.63914 0.73759 1.00000
  Co72 Co 0.87058 0.37564 0.83929 1.00000
  Co73 Co 0.36918 0.87596 0.71172 1.00000
  Co74 Co 0.37596 0.86918 0.21172 1.00000
  Co75 Co 0.11662 0.64366 0.53936 1.00000
  Co76 Co 0.61681 0.14178 0.51025 1.00000
  Co77 Co 0.62009 0.13490 0.61003 1.00000
  Co78 Co 0.88338 0.35634 0.53936 1.00000
  Co79 Co 0.36510 0.87991 0.11003 1.00000
  Co80 Co 0.38319 0.85822 0.51025 1.00000
  B1 B 0.66198 0.79313 0.41099 1.00000
  B2 B 0.29226 0.83693 0.36155 1.00000
  B3 B 0.70146 0.83731 0.01008 1.00000
  B4 B 0.66839 0.18122 0.16025 1.00000
  B5 B 0.70774 0.16307 0.36155 1.00000
  B6 B 0.16804 0.30916 0.73797 1.00000
  B7 B 0.66507 0.80988 0.60975 1.00000
  B8 B 0.33731 0.20146 0.51008 1.00000
  B9 B 0.33630 0.80294 0.05976 1.00000
  B10 B 0.16307 0.29226 0.63845 1.00000
  B11 B 0.80294 0.66370 0.94024 1.00000
  B12 B 0.18122 0.33161 0.83975 1.00000
  B13 B 0.79226 0.66307 0.13845 1.00000
  B14 B 0.83630 0.69706 0.44024 1.00000
  B15 B 0.79659 0.33483 0.68797 1.00000
  B16 B 0.30294 0.83630 0.55976 1.00000
  B17 B 0.16370 0.30294 0.44024 1.00000
  B18 B 0.32693 0.17714 0.21122 1.00000
  B19 B 0.32286 0.17307 0.71122 1.00000
  B20 B 0.33161 0.81878 0.16025 1.00000
  B21 B 0.30988 0.16507 0.10975 1.00000
  B22 B 0.70687 0.83802 0.91099 1.00000
  B23 B 0.29313 0.16198 0.91099 1.00000
  B24 B 0.69012 0.83493 0.10975 1.00000
  B25 B 0.70446 0.16199 0.46051 1.00000
  B26 B 0.19084 0.33196 0.23797 1.00000
  B27 B 0.83483 0.29659 0.18797 1.00000
  B28 B 0.83693 0.70774 0.63845 1.00000
  B29 B 0.69084 0.16804 0.26203 1.00000
  B30 B 0.79313 0.33802 0.58901 1.00000
  B31 B 0.83493 0.30988 0.89025 1.00000
  B32 B 0.79854 0.33731 0.48992 1.00000
  B33 B 0.66517 0.79659 0.31203 1.00000
  B34 B 0.17714 0.67307 0.78878 1.00000
  B35 B 0.16839 0.31878 0.33975 1.00000
  B36 B 0.66199 0.20446 0.96051 1.00000
  B37 B 0.33196 0.80916 0.76203 1.00000
  B38 B 0.19706 0.33630 0.94024 1.00000
  B39 B 0.67714 0.82693 0.71122 1.00000
  B40 B 0.16269 0.70146 0.98992 1.00000
  B41 B 0.83196 0.69084 0.73797 1.00000
  B42 B 0.82286 0.32693 0.78878 1.00000
  B43 B 0.30916 0.83196 0.26203 1.00000
  B44 B 0.83801 0.70446 0.53949 1.00000
  B45 B 0.31878 0.83161 0.66025 1.00000
  B46 B 0.33801 0.79554 0.96051 1.00000
  B47 B 0.29554 0.83801 0.46051 1.00000
  B48 B 0.82693 0.32286 0.28878 1.00000
  B49 B 0.19012 0.66507 0.39025 1.00000
  B50 B 0.17307 0.67714 0.28878 1.00000
  B51 B 0.69706 0.16370 0.55976 1.00000
  B52 B 0.33493 0.19012 0.60975 1.00000
  B53 B 0.83802 0.29313 0.08901 1.00000
  B54 B 0.70341 0.83483 0.81203 1.00000
  B55 B 0.16507 0.69012 0.89025 1.00000
  B56 B 0.33802 0.20687 0.41099 1.00000
  B57 B 0.66804 0.19084 0.76203 1.00000
  B58 B 0.66307 0.20774 0.86155 1.00000
  B59 B 0.16517 0.70341 0.18797 1.00000
  B60 B 0.29854 0.16269 0.01008 1.00000
  B61 B 0.33483 0.20341 0.31203 1.00000
  B62 B 0.80916 0.66804 0.23797 1.00000
  B63 B 0.33693 0.79226 0.86155 1.00000
  B64 B 0.16198 0.70687 0.08901 1.00000
  B65 B 0.83731 0.29854 0.98992 1.00000
  B66 B 0.79554 0.66199 0.03949 1.00000
  B67 B 0.29659 0.16517 0.81203 1.00000
  B68 B 0.20341 0.66517 0.68797 1.00000
  B69 B 0.81878 0.66839 0.83975 1.00000
  B70 B 0.20687 0.66198 0.58901 1.00000
  B71 B 0.20446 0.33801 0.03949 1.00000
  B72 B 0.16199 0.29554 0.53949 1.00000
  B73 B 0.20774 0.33693 0.13845 1.00000
  B74 B 0.66370 0.19706 0.05976 1.00000
  B75 B 0.20146 0.66269 0.48992 1.00000
  B76 B 0.66269 0.79854 0.51008 1.00000
  B77 B 0.67307 0.82286 0.21122 1.00000
  B78 B 0.83161 0.68122 0.33975 1.00000
  B79 B 0.68122 0.16839 0.66025 1.00000
  B80 B 0.80988 0.33493 0.39025 1.00000

获取直接链接