Tb(PmCo)4

Alexandria ALEX

Alex-ID: agm003594837 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Tb(PmCo)4

Alex-ID

agm003594837

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

416.44

Å³

晶胞参数 a

5.7520

晶胞参数 b

8.5088

晶胞参数 c

8.5088

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

Tb(PmCo)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1397

eV/atom

形成能

0.0144

eV/atom

校正后总能量

-104.0002

原始总能量

-104.0002

电子结构

间接带隙

0.0000

直接带隙

0.0083

费米能级态密度

11.4601

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_177_spg86

分解产物

TbPmCo2 Pm5Co2 PmCo

计算时间

2022-04-04 17:00:31.164314

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: agm003594837).

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

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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 agm003594837
data_agm003594837
_cell_length_a     5.75202
_cell_length_b     8.50879
_cell_length_c     8.50879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.44312
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.37987 0.30602 0.92669 1.00000
  Pm2 Pm 0.87987 0.57331 0.80602 1.00000
  Pm3 Pm 0.37987 0.69398 0.07331 1.00000
  Pm4 Pm 0.12013 0.19398 0.57331 1.00000
  Pm5 Pm 0.62013 0.92669 0.69398 1.00000
  Pm6 Pm 0.12013 0.80602 0.42669 1.00000
  Pm7 Pm 0.87987 0.42669 0.19398 1.00000
  Pm8 Pm 0.62013 0.07331 0.30602 1.00000
  Co1 Co 0.64324 0.76088 0.36317 1.00000
  Co2 Co 0.64324 0.23912 0.63683 1.00000
  Co3 Co 0.14324 0.86317 0.73912 1.00000
  Co4 Co 0.85676 0.26088 0.86317 1.00000
  Co5 Co 0.85676 0.73912 0.13683 1.00000
  Co6 Co 0.35676 0.36317 0.23912 1.00000
  Co7 Co 0.35676 0.63683 0.76088 1.00000
  Co8 Co 0.14324 0.13683 0.26088 1.00000

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