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Tb16Pm6Sm7

Alexandria ALEX

Alex-ID: agm005722650 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Tb16Pm6Sm7
Alex-ID
agm005722650
元素数
3
位点数
29
空间群
Fm-3m (#225)
晶系
cubic
体积
1,006.45
ų
晶胞参数 a
11.2487
Å
晶胞参数 b
11.2487
Å
晶胞参数 c
11.2487
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb16Pm6Sm7
Tb
16.00 · 55.2%
Pm
6.00 · 20.7%
Sm
7.00 · 24.1%

能量与稳定性

凸包上方能量
0.2428
eV/atom
形成能
0.2375
eV/atom
校正后总能量
-128.7976
eV
原始总能量
-128.7976
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
54.1293
总磁矩
0.0009
μB

其他信息

原型 ID

A6B7C16_1_spg225

分解产物

Tb4Pm3Sm Sm Tb2Sm

计算时间

2023-07-01 04:36:14.737467

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: agm005722650).

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 agm005722650
data_agm005722650
_cell_length_a     11.24870
_cell_length_b     11.24870
_cell_length_c     11.24870
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       1006.44885
_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
  Tb1 Tb 0.87281 0.87281 0.38158 1.00000
  Tb2 Tb 0.87281 0.87281 0.87281 1.00000
  Tb3 Tb 0.87281 0.38158 0.87281 1.00000
  Tb4 Tb 0.38158 0.87281 0.87281 1.00000
  Tb5 Tb 0.12719 0.12719 0.12719 1.00000
  Tb6 Tb 0.12719 0.12719 0.61842 1.00000
  Tb7 Tb 0.12719 0.61842 0.12719 1.00000
  Tb8 Tb 0.61842 0.12719 0.12719 1.00000
  Tb9 Tb 0.65109 0.65109 0.04673 1.00000
  Tb10 Tb 0.65109 0.65109 0.65109 1.00000
  Tb11 Tb 0.65109 0.04673 0.65109 1.00000
  Tb12 Tb 0.04673 0.65109 0.65109 1.00000
  Tb13 Tb 0.34891 0.34891 0.34891 1.00000
  Tb14 Tb 0.34891 0.34891 0.95327 1.00000
  Tb15 Tb 0.34891 0.95327 0.34891 1.00000
  Tb16 Tb 0.95327 0.34891 0.34891 1.00000
  Pm1 Pm 0.26938 0.73062 0.26938 1.00000
  Pm2 Pm 0.73062 0.26938 0.73062 1.00000
  Pm3 Pm 0.73062 0.26938 0.26938 1.00000
  Pm4 Pm 0.26938 0.73062 0.73062 1.00000
  Pm5 Pm 0.73062 0.73062 0.26938 1.00000
  Pm6 Pm 0.26938 0.26938 0.73062 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Sm5 Sm 0.50000 0.00000 0.00000 1.00000
  Sm6 Sm 0.00000 0.00000 0.50000 1.00000
  Sm7 Sm 0.50000 0.50000 0.00000 1.00000
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