Tb3(GaAu)4

Alexandria ALEX

Alex-ID: agm005696307 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tb3(GaAu)4

Alex-ID

agm005696307

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

228.72

Å³

晶胞参数 a

3.6085

晶胞参数 b

4.5059

晶胞参数 c

14.3600

α 角

81.04

β 角

82.71

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

Tb3(GaAu)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0294

eV/atom

形成能

-0.6987

eV/atom

校正后总能量

-46.8092

原始总能量

-46.8092

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.7126

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_125_spg71

分解产物

TbGaAu2 Tb2Ga5Au3 TbGaAu

计算时间

2023-07-02 00:05:49.378066

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: agm005696307).

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 agm005696307
data_agm005696307
_cell_length_a     3.60849
_cell_length_b     4.50585
_cell_length_c     14.35997
_cell_angle_alpha  81.04064
_cell_angle_beta   82.71479
_cell_angle_gamma  90.01986
_cell_volume       228.72461
_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 0.14186 0.64269 0.71509 1.00000
  Tb2 Tb 0.85816 0.35734 0.28491 1.00000
  Tb3 Tb 0.00002 0.00002 0.99999 1.00000
  Ga1 Ga 0.59327 0.09482 0.81065 1.00000
  Ga2 Ga 0.25939 0.25945 0.48125 1.00000
  Ga3 Ga 0.74061 0.74055 0.51880 1.00000
  Ga4 Ga 0.40676 0.90522 0.18934 1.00000
  Au1 Au 0.55058 0.54985 0.90095 1.00000
  Au2 Au 0.44946 0.45020 0.09902 1.00000
  Au3 Au 0.31336 0.81301 0.37378 1.00000
  Au4 Au 0.68666 0.18701 0.62624 1.00000

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