Tm3Co29(Si2B5)2

Alexandria ALEX

Alex-ID: agm005222087 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式

Tm3Co29(Si2B5)2

Alex-ID

agm005222087

元素数

位点数

空间群

P4/nmm (#129)

晶系

tetragonal

体积

958.76

Å³

晶胞参数 a

11.0888

晶胞参数 b

11.0888

晶胞参数 c

7.7972

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

Tm3Co29(Si2B5)2

6.00 · 6.5%

58.00 · 63.0%

8.00 · 8.7%

20.00 · 21.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4124

eV/atom

校正后总能量

-654.8848

原始总能量

-654.8848

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

94.8894

总磁矩

36.3082

μB

其他信息

原型 ID

A3B4C10D29_0_spg129

分解产物

Tm3Co29(Si2B5)2

计算时间

2023-03-17 07:30:19.868698

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: agm005222087).

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 agm005222087
data_agm005222087
_cell_length_a     11.08881
_cell_length_b     11.08881
_cell_length_c     7.79723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       958.76098
_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
  Tm1 Tm 0.25000 0.75000 0.00000 1.00000
  Tm2 Tm 0.25000 0.25000 0.00000 1.00000
  Tm3 Tm 0.75000 0.75000 0.00000 1.00000
  Tm4 Tm 0.75000 0.25000 0.00000 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.33849 0.67416 0.33558 1.00000
  Co2 Co 0.27131 0.00000 0.52658 1.00000
  Co3 Co 0.50000 0.77131 0.52658 1.00000
  Co4 Co 0.50000 0.22869 0.52658 1.00000
  Co5 Co 0.83494 0.50000 0.97021 1.00000
  Co6 Co 0.00000 0.66506 0.97021 1.00000
  Co7 Co 0.00000 0.33494 0.97021 1.00000
  Co8 Co 0.16506 0.50000 0.97021 1.00000
  Co9 Co 0.66506 0.00000 0.02979 1.00000
  Co10 Co 0.33494 0.00000 0.02979 1.00000
  Co11 Co 0.50000 0.83494 0.02979 1.00000
  Co12 Co 0.50000 0.16506 0.02979 1.00000
  Co13 Co 0.88373 0.38373 0.24769 1.00000
  Co14 Co 0.88373 0.61627 0.24769 1.00000
  Co15 Co 0.11627 0.38373 0.24769 1.00000
  Co16 Co 0.11627 0.61627 0.24769 1.00000
  Co17 Co 0.61627 0.88373 0.75231 1.00000
  Co18 Co 0.38373 0.11627 0.75231 1.00000
  Co19 Co 0.38373 0.88373 0.75231 1.00000
  Co20 Co 0.61627 0.11627 0.75231 1.00000
  Co21 Co 0.88969 0.38969 0.69891 1.00000
  Co22 Co 0.88969 0.61031 0.69891 1.00000
  Co23 Co 0.11031 0.38969 0.69891 1.00000
  Co24 Co 0.11031 0.61031 0.69891 1.00000
  Co25 Co 0.61031 0.88969 0.30109 1.00000
  Co26 Co 0.38969 0.11031 0.30109 1.00000
  Co27 Co 0.38969 0.88969 0.30109 1.00000
  Co28 Co 0.61031 0.11031 0.30109 1.00000
  Co29 Co 0.33849 0.32584 0.33558 1.00000
  Co30 Co 0.82584 0.16151 0.33558 1.00000
  Co31 Co 0.17416 0.83849 0.33558 1.00000
  Co32 Co 0.66151 0.67416 0.33558 1.00000
  Co33 Co 0.16151 0.82584 0.66442 1.00000
  Co34 Co 0.83849 0.17416 0.66442 1.00000
  Co35 Co 0.32584 0.33849 0.66442 1.00000
  Co36 Co 0.61019 0.50000 0.88845 1.00000
  Co37 Co 0.16151 0.17416 0.66442 1.00000
  Co38 Co 0.67416 0.33849 0.66442 1.00000
  Co39 Co 0.32584 0.66151 0.66442 1.00000
  Co40 Co 0.83849 0.82584 0.66442 1.00000
  Co41 Co 0.72869 0.00000 0.52658 1.00000
  Co42 Co 0.00000 0.88981 0.88845 1.00000
  Co43 Co 0.17416 0.16151 0.33558 1.00000
  Co44 Co 0.82584 0.83849 0.33558 1.00000
  Co45 Co 0.00000 0.11019 0.88845 1.00000
  Co46 Co 0.38981 0.50000 0.88845 1.00000
  Co47 Co 0.50000 0.00000 0.53427 1.00000
  Co48 Co 0.00000 0.50000 0.46573 1.00000
  Co49 Co 0.11019 0.00000 0.11155 1.00000
  Co50 Co 0.22869 0.50000 0.47342 1.00000
  Co51 Co 0.00000 0.27131 0.47342 1.00000
  Co52 Co 0.00000 0.72869 0.47342 1.00000
  Co53 Co 0.77131 0.50000 0.47342 1.00000
  Co54 Co 0.50000 0.61019 0.11155 1.00000
  Co55 Co 0.50000 0.38981 0.11155 1.00000
  Co56 Co 0.88981 0.00000 0.11155 1.00000
  Co57 Co 0.67416 0.66151 0.66442 1.00000
  Co58 Co 0.66151 0.32584 0.33558 1.00000
  Si1 Si 0.50000 0.68242 0.82516 1.00000
  Si2 Si 0.31758 0.50000 0.17484 1.00000
  Si3 Si 0.00000 0.18242 0.17484 1.00000
  Si4 Si 0.00000 0.81758 0.17484 1.00000
  Si5 Si 0.68242 0.50000 0.17484 1.00000
  Si6 Si 0.18242 0.00000 0.82516 1.00000
  Si7 Si 0.81758 0.00000 0.82516 1.00000
  Si8 Si 0.50000 0.31758 0.82516 1.00000
  B1 B 0.68600 0.18600 0.51837 1.00000
  B2 B 0.31400 0.81400 0.51837 1.00000
  B3 B 0.31400 0.18600 0.51837 1.00000
  B4 B 0.68600 0.81400 0.51837 1.00000
  B5 B 0.18600 0.68600 0.48163 1.00000
  B6 B 0.18600 0.31400 0.48163 1.00000
  B7 B 0.50000 0.25616 0.26409 1.00000
  B8 B 0.50000 0.74384 0.26409 1.00000
  B9 B 0.24384 0.00000 0.26409 1.00000
  B10 B 0.75616 0.00000 0.26409 1.00000
  B11 B 0.25616 0.50000 0.73591 1.00000
  B12 B 0.00000 0.24384 0.73591 1.00000
  B13 B 0.00000 0.75616 0.73591 1.00000
  B14 B 0.74384 0.50000 0.73591 1.00000
  B15 B 0.50000 0.00000 0.14910 1.00000
  B16 B 0.00000 0.50000 0.85090 1.00000
  B17 B 0.50000 0.00000 0.89281 1.00000
  B18 B 0.00000 0.50000 0.10719 1.00000
  B19 B 0.81400 0.68600 0.48163 1.00000
  B20 B 0.81400 0.31400 0.48163 1.00000

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