Pm4Sm19Tm6

Alexandria ALEX

Alex-ID: agm005723062 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Pm4Sm19Tm6

Alex-ID

agm005723062

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

1,003.44

Å³

晶胞参数 a

10.9238

晶胞参数 b

10.9237

晶胞参数 c

10.9238

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Pm4Sm19Tm6

4.00 · 13.8%

19.00 · 65.5%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.4006

eV/atom

形成能

0.3820

eV/atom

校正后总能量

-124.4994

原始总能量

-124.4994

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

43.5388

总磁矩

-0.0005

μB

其他信息

原型 ID

A4B6C19_9_spg197

分解产物

SmTm2 Pm2Sm3Tm Sm

计算时间

2023-07-01 02:44:15.810867

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: agm005723062).

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 agm005723062
data_agm005723062
_cell_length_a     10.92375
_cell_length_b     10.92375
_cell_length_c     10.92376
_cell_angle_alpha  109.47126
_cell_angle_beta   109.47128
_cell_angle_gamma  109.47125
_cell_volume       1003.44370
_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
  Pm1 Pm 0.00000 0.00000 0.63844 1.00000
  Pm2 Pm 0.00000 0.63844 0.00000 1.00000
  Pm3 Pm 0.36156 0.36156 0.36156 1.00000
  Pm4 Pm 0.63844 0.00000 0.00000 1.00000
  Sm1 Sm 0.73766 1.00000 0.73766 1.00000
  Sm2 Sm 0.26234 0.00000 0.26234 1.00000
  Sm3 Sm 0.26234 0.26234 0.00000 1.00000
  Sm4 Sm 0.73766 0.73766 1.00000 1.00000
  Sm5 Sm 1.00000 0.73766 0.73766 1.00000
  Sm6 Sm 0.00000 0.26234 0.26234 1.00000
  Sm7 Sm 0.00000 0.00000 0.00000 1.00000
  Sm8 Sm 0.20443 0.21867 0.54491 1.00000
  Sm9 Sm 0.79557 0.34048 0.01424 1.00000
  Sm10 Sm 0.67376 0.65952 0.45509 1.00000
  Sm11 Sm 0.01424 0.79557 0.34048 1.00000
  Sm12 Sm 0.32624 0.78133 0.98576 1.00000
  Sm13 Sm 0.54491 0.20443 0.21867 1.00000
  Sm14 Sm 0.98576 0.32624 0.78133 1.00000
  Sm15 Sm 0.45509 0.67376 0.65952 1.00000
  Sm16 Sm 0.78133 0.98576 0.32624 1.00000
  Sm17 Sm 0.34048 0.01424 0.79557 1.00000
  Sm18 Sm 0.21867 0.54491 0.20443 1.00000
  Sm19 Sm 0.65952 0.45509 0.67376 1.00000
  Tm1 Tm 0.37578 0.50000 0.87578 1.00000
  Tm2 Tm 0.62422 0.50000 0.12422 1.00000
  Tm3 Tm 0.12422 0.62422 0.50000 1.00000
  Tm4 Tm 0.87578 0.37578 0.50000 1.00000
  Tm5 Tm 0.50000 0.87578 0.37578 1.00000
  Tm6 Tm 0.50000 0.12422 0.62422 1.00000

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