导航

HEAS Data Platform · 材料科学计算数据库

Ta4Ga3H2

Alexandria ALEX

Alex-ID: agm006359577 · 空间群: C2/c (#15)

基础信息

化学式
Ta4Ga3H2
Alex-ID
agm006359577
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
249.53
ų
晶胞参数 a
7.2295
Å
晶胞参数 b
7.2295
Å
晶胞参数 c
5.1781
Å
α 角
79.41
°
β 角
79.41
°
γ 角
71.17
°

组成

元素组成(原子分数)
组成信息
化学式
Ta4Ga3H2
Ta
8.00 · 44.4%
Ga
6.00 · 33.3%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0846
eV/atom
形成能
-0.1509
eV/atom
校正后总能量
-128.6725
eV
原始总能量
-128.6725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0404
eV
费米能级态密度
7.2019
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_150_spg15

分解产物

TaGaH Ta3Ga2 TaH2

计算时间

2024-02-23 20:21:45

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: agm006359577).

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 agm006359577
data_agm006359577
_cell_length_a     7.22954
_cell_length_b     7.22954
_cell_length_c     5.17809
_cell_angle_alpha  79.41431
_cell_angle_beta   79.41431
_cell_angle_gamma  71.16985
_cell_volume       249.53413
_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 0.85915 0.36165 0.93562 1.00000
  Ta2 Ta 0.63835 0.14085 0.56438 1.00000
  Ta3 Ta 0.14085 0.63835 0.06438 1.00000
  Ta4 Ta 0.36165 0.85915 0.43562 1.00000
  Ta5 Ta 0.20909 0.40494 0.59304 1.00000
  Ta6 Ta 0.59506 0.79091 0.90696 1.00000
  Ta7 Ta 0.79091 0.59506 0.40696 1.00000
  Ta8 Ta 0.40494 0.20909 0.09304 1.00000
  Ga1 Ga 0.00625 0.18757 0.43780 1.00000
  Ga2 Ga 0.81243 0.99375 0.06220 1.00000
  Ga3 Ga 0.99375 0.81243 0.56220 1.00000
  Ga4 Ga 0.18757 0.00625 0.93780 1.00000
  Ga5 Ga 0.49961 0.50039 0.75000 1.00000
  Ga6 Ga 0.50039 0.49961 0.25000 1.00000
  H1 H 0.13123 0.39147 0.96725 1.00000
  H2 H 0.60853 0.86877 0.53275 1.00000
  H3 H 0.86877 0.60853 0.03275 1.00000
  H4 H 0.39147 0.13123 0.46725 1.00000
获取直接链接