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Tb8(PmTm)3

Alexandria ALEX

Alex-ID: agm005694306 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb8(PmTm)3
Alex-ID
agm005694306
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
455.95
ų
晶胞参数 a
5.6418
Å
晶胞参数 b
9.6503
Å
晶胞参数 c
9.6503
Å
α 角
101.73
°
β 角
73.00
°
γ 角
73.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8(PmTm)3
Tb
8.00 · 57.1%
Pm
3.00 · 21.4%
Tm
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1137
eV/atom
形成能
0.1079
eV/atom
校正后总能量
-63.2148
eV
原始总能量
-63.2148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
21.5844
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tb5Tm4 Tb5Pm3 TbTm5

计算时间

2023-06-29 11:03:53.945659

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: agm005694306).

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 agm005694306
data_agm005694306
_cell_length_a     5.64181
_cell_length_b     9.65026
_cell_length_c     9.65026
_cell_angle_alpha  101.72583
_cell_angle_beta   73.00392
_cell_angle_gamma  73.00393
_cell_volume       455.95064
_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 0.65951 0.11921 0.56141 1.00000
  Tb2 Tb 0.34049 0.88079 0.43859 1.00000
  Tb3 Tb 0.65951 0.56141 0.11921 1.00000
  Tb4 Tb 0.34049 0.43859 0.88079 1.00000
  Tb5 Tb 0.84134 0.76148 0.55619 1.00000
  Tb6 Tb 0.15866 0.23852 0.44381 1.00000
  Tb7 Tb 0.84134 0.55619 0.76148 1.00000
  Tb8 Tb 0.15866 0.44381 0.23852 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.81898 0.18102 1.00000
  Pm3 Pm 1.00000 0.18102 0.81898 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79595 0.20399 0.20399 1.00000
  Tm3 Tm 0.20405 0.79601 0.79601 1.00000
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