导航

HEAS Data Platform · 材料科学计算数据库

Ta3(GeRu)4

Alexandria ALEX

Alex-ID: agm008973552 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ta3(GeRu)4
Alex-ID
agm008973552
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
171.03
ų
晶胞参数 a
13.6299
Å
晶胞参数 b
13.6299
Å
晶胞参数 c
13.6299
Å
α 角
167.61
°
β 角
161.64
°
γ 角
22.21
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3(GeRu)4
Ta
3.00 · 27.3%
Ge
4.00 · 36.4%
Ru
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1527
eV/atom
形成能
-0.2234
eV/atom
校正后总能量
-93.5883
eV
原始总能量
-93.5883
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
5.9087
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

TaGeRu Ta2GeRu5 Ge3Ru2

计算时间

2024-03-10 19:21:59.417043

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: agm008973552).

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 agm008973552
data_agm008973552
_cell_length_a     13.62989
_cell_length_b     13.62989
_cell_length_c     13.62989
_cell_angle_alpha  167.61440
_cell_angle_beta   161.64160
_cell_angle_gamma  22.20598
_cell_volume       171.02992
_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
  Ta1 Ta 0.64035 0.64035 0.00000 1.00000
  Ta2 Ta 0.35965 0.35965 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.73537 0.23537 0.50000 1.00000
  Ge2 Ge 0.90746 0.90746 0.00000 1.00000
  Ge3 Ge 0.09254 0.09254 0.00000 1.00000
  Ge4 Ge 0.26463 0.76463 0.50000 1.00000
  Ru1 Ru 0.18541 0.18541 0.00000 1.00000
  Ru2 Ru 0.54961 0.04961 0.50000 1.00000
  Ru3 Ru 0.45039 0.95039 0.50000 1.00000
  Ru4 Ru 0.81459 0.81459 0.00000 1.00000
获取直接链接