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Tb3Ga8Ag3

Alexandria ALEX

Alex-ID: agm003376331 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb3Ga8Ag3
Alex-ID
agm003376331
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
270.42
ų
晶胞参数 a
4.3292
Å
晶胞参数 b
8.3790
Å
晶胞参数 c
8.3790
Å
α 角
69.60
°
β 角
75.03
°
γ 角
75.03
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Ga8Ag3
Tb
3.00 · 21.4%
Ga
8.00 · 57.1%
Ag
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4618
eV/atom
校正后总能量
-53.1685
eV
原始总能量
-53.1685
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0474
eV
费米能级态密度
2.4167
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Tb3Ga8Ag3

计算时间

2022-02-08 23:44:24.180187

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: agm003376331).

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 agm003376331
data_agm003376331
_cell_length_a     4.32922
_cell_length_b     8.37898
_cell_length_c     8.37898
_cell_angle_alpha  69.60195
_cell_angle_beta   75.02851
_cell_angle_gamma  75.02851
_cell_volume       270.41768
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.80090 0.19910 0.19910 1.00000
  Tb3 Tb 0.19910 0.80090 0.80090 1.00000
  Ga1 Ga 0.64366 0.07462 0.63806 1.00000
  Ga2 Ga 0.35634 0.92538 0.36194 1.00000
  Ga3 Ga 0.64366 0.63806 0.07462 1.00000
  Ga4 Ga 0.35634 0.36194 0.92538 1.00000
  Ga5 Ga 0.84102 0.78990 0.52806 1.00000
  Ga6 Ga 0.15898 0.21010 0.47194 1.00000
  Ga7 Ga 0.84102 0.52806 0.78990 1.00000
  Ga8 Ga 0.15898 0.47194 0.21010 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.80278 0.19722 1.00000
  Ag3 Ag 0.00000 0.19722 0.80278 1.00000
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