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Sm6Co30As19

Alexandria ALEX

Alex-ID: agm009615331 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Sm6Co30As19
Alex-ID
agm009615331
元素数
3
位点数
55
空间群
P-6 (#174)
晶系
hexagonal
体积
763.47
ų
晶胞参数 a
15.3022
Å
晶胞参数 b
15.3022
Å
晶胞参数 c
3.7649
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm6Co30As19
Sm
6.00 · 10.9%
Co
30.00 · 54.5%
As
19.00 · 34.5%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-0.4892
eV/atom
校正后总能量
-357.3031
eV
原始总能量
-357.3031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
42.1618
总磁矩
8.7131
μB

其他信息

原型 ID

A6B19C30_0_spg143

分解产物

SmCo5As3 CoAs SmAs

计算时间

2024-11-07 06:34:02.363887

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: agm009615331).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009615331
data_agm009615331
_cell_length_a     15.30216
_cell_length_b     15.30216
_cell_length_c     3.76492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       763.47016
_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 0.62882 0.05791 0.00000 1.00000
  Sm2 Sm 0.23692 0.96254 0.50000 1.00000
  Sm3 Sm 0.03746 0.27439 0.50000 1.00000
  Sm4 Sm 0.72561 0.76308 0.50000 1.00000
  Sm5 Sm 0.42909 0.37118 0.00000 1.00000
  Sm6 Sm 0.94209 0.57091 0.00000 1.00000
  Co1 Co 0.40644 0.20165 0.50000 1.00000
  Co2 Co 0.10871 0.71356 0.50000 1.00000
  Co3 Co 0.55494 0.61655 0.00000 1.00000
  Co4 Co 0.91680 0.40001 0.50000 1.00000
  Co5 Co 0.38345 0.93839 0.00000 1.00000
  Co6 Co 0.60486 0.89129 0.50000 1.00000
  Co7 Co 0.10624 0.09150 0.50000 1.00000
  Co8 Co 0.35830 0.56124 0.00000 1.00000
  Co9 Co 0.86892 0.12918 0.00000 1.00000
  Co10 Co 0.06161 0.44506 0.00000 1.00000
  Co11 Co 0.56038 0.24172 0.00000 1.00000
  Co12 Co 0.75828 0.31865 0.00000 1.00000
  Co13 Co 0.30316 0.79594 0.50000 1.00000
  Co14 Co 0.68135 0.43962 0.00000 1.00000
  Co15 Co 0.59999 0.51679 0.50000 1.00000
  Co16 Co 0.48321 0.08320 0.50000 1.00000
  Co17 Co 0.79835 0.20479 0.50000 1.00000
  Co18 Co 0.20406 0.50722 0.50000 1.00000
  Co19 Co 0.49278 0.69684 0.50000 1.00000
  Co20 Co 0.98526 0.89376 0.50000 1.00000
  Co21 Co 0.18373 0.24976 0.00000 1.00000
  Co22 Co 0.90850 0.01474 0.50000 1.00000
  Co23 Co 0.28644 0.39514 0.50000 1.00000
  Co24 Co 0.43876 0.79706 0.00000 1.00000
  Co25 Co 0.87082 0.73975 0.00000 1.00000
  Co26 Co 0.06603 0.81627 0.00000 1.00000
  Co27 Co 0.20294 0.64170 0.00000 1.00000
  Co28 Co 0.79521 0.59356 0.50000 1.00000
  Co29 Co 0.26025 0.13108 0.00000 1.00000
  Co30 Co 0.75024 0.93397 0.00000 1.00000
  As1 As 0.89992 0.29692 0.00000 1.00000
  As2 As 0.78489 0.43573 0.50000 1.00000
  As3 As 0.76721 0.03733 0.50000 1.00000
  As4 As 0.56427 0.34916 0.50000 1.00000
  As5 As 0.46885 0.92230 0.50000 1.00000
  As6 As 0.88193 0.89808 0.00000 1.00000
  As7 As 0.19953 0.41108 0.00000 1.00000
  As8 As 0.45344 0.53115 0.50000 1.00000
  As9 As 0.65084 0.21511 0.50000 1.00000
  As10 As 0.96267 0.72988 0.50000 1.00000
  As11 As 0.27012 0.23279 0.50000 1.00000
  As12 As 0.70308 0.60299 0.00000 1.00000
  As13 As 0.58892 0.78845 0.00000 1.00000
  As14 As 0.07770 0.54656 0.50000 1.00000
  As15 As 0.01615 0.11807 0.00000 1.00000
  As16 As 0.10192 0.98385 0.00000 1.00000
  As17 As 0.33333 0.66667 0.50000 1.00000
  As18 As 0.21155 0.80047 0.00000 1.00000
  As19 As 0.39701 0.10008 0.00000 1.00000
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