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Tb8Pm4Er3

Alexandria ALEX

Alex-ID: agm005707268 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb8Pm4Er3
Alex-ID
agm005707268
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
495.50
ų
晶胞参数 a
6.9549
Å
晶胞参数 b
6.9549
Å
晶胞参数 c
12.4917
Å
α 角
73.84
°
β 角
73.84
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8Pm4Er3
Tb
8.00 · 53.3%
Pm
4.00 · 26.7%
Er
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1297
eV/atom
形成能
0.1237
eV/atom
校正后总能量
-67.8935
eV
原始总能量
-67.8935
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
22.7857
总磁矩
0.0004
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

Pm2Er7 Tb5Er4 Tb5Pm3

计算时间

2023-06-29 18:49:58.144520

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: agm005707268).

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 agm005707268
data_agm005707268
_cell_length_a     6.95488
_cell_length_b     6.95488
_cell_length_c     12.49166
_cell_angle_alpha  73.83618
_cell_angle_beta   73.83618
_cell_angle_gamma  59.99996
_cell_volume       495.50320
_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 0.24485 0.24485 0.26544 1.00000
  Tb2 Tb 0.24677 0.74957 0.25410 1.00000
  Tb3 Tb 0.74957 0.74957 0.25410 1.00000
  Tb4 Tb 0.74957 0.24677 0.25410 1.00000
  Tb5 Tb 0.75515 0.75515 0.73456 1.00000
  Tb6 Tb 0.75323 0.25043 0.74590 1.00000
  Tb7 Tb 0.25043 0.25043 0.74590 1.00000
  Tb8 Tb 0.25043 0.75323 0.74590 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33655 0.33655 0.99035 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66345 0.66345 0.00965 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
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