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Tb4GaSe2Cl

Alexandria ALEX

Alex-ID: agm004858828 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Tb4GaSe2Cl
Alex-ID
agm004858828
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
196.59
ų
晶胞参数 a
4.0667
Å
晶胞参数 b
7.1535
Å
晶胞参数 c
7.1407
Å
α 角
71.15
°
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
Tb4GaSe2Cl
Tb
4.00 · 50.0%
Ga
1.00 · 12.5%
Se
2.00 · 25.0%
Cl
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0865
eV/atom
形成能
-1.4554
eV/atom
校正后总能量
-41.4372
eV
原始总能量
-41.4372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
4.0292
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Tb4GaSe3 Tb2Cl3 Tb3Ga2 Tb

计算时间

2022-07-13 13:27:20.087661

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: agm004858828).

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 agm004858828
data_agm004858828
_cell_length_a     4.06674
_cell_length_b     7.15347
_cell_length_c     7.14068
_cell_angle_alpha  71.15011
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       196.59061
_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 0.75552 0.73138 1.00000
  Tb2 Tb 1.00000 0.24448 0.26862 1.00000
  Tb3 Tb 0.50000 0.74585 0.25968 1.00000
  Tb4 Tb 0.50000 0.25415 0.74032 1.00000
  Ga1 Ga 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 1.00000 1.00000
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