导航

HEAS Data Platform · 材料科学计算数据库

Ta2Co2Ni4H

Alexandria ALEX

Alex-ID: agm073030765 · 空间群: Amm2 (#38)

基础信息

化学式
Ta2Co2Ni4H
Alex-ID
agm073030765
元素数
4
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
100.59
ų
晶胞参数 a
5.1996
Å
晶胞参数 b
5.1996
Å
晶胞参数 c
4.2339
Å
α 角
90.00
°
β 角
90.00
°
γ 角
118.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Co2Ni4H
Ta
2.00 · 22.2%
Co
2.00 · 22.2%
Ni
4.00 · 44.4%
H
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0593
eV/atom
形成能
-0.2476
eV/atom
校正后总能量
-66.5562
eV
原始总能量
-66.5562
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
5.4248
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C2D4_814_spg38

分解产物

NiH4 TaCoH3 TaCo3H TaNi3

计算时间

2024-10-29 00:38:39

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: agm073030765).

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 agm073030765
data_agm073030765
_cell_length_a     5.19962
_cell_length_b     5.19962
_cell_length_c     4.23392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.50813
_cell_volume       100.58909
_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 0.34005 0.65995 0.00000 1.00000
  Ta2 Ta 0.65963 0.34037 0.50000 1.00000
  Co1 Co 0.32289 0.15810 0.00000 1.00000
  Co2 Co 0.84190 0.67711 0.00000 1.00000
  Ni1 Ni 0.14489 0.30511 0.50000 1.00000
  Ni2 Ni 0.69489 0.85511 0.50000 1.00000
  Ni3 Ni 0.83750 0.16250 0.00000 1.00000
  Ni4 Ni 0.15638 0.84362 0.50000 1.00000
  H1 H 0.33914 0.66086 0.50000 1.00000
获取直接链接