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Ta2H5C2

Alexandria ALEX

Alex-ID: agm007184487 · 空间群: Cm (#8)

基础信息

化学式
Ta2H5C2
Alex-ID
agm007184487
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
79.15
ų
晶胞参数 a
3.2078
Å
晶胞参数 b
3.1062
Å
晶胞参数 c
9.3396
Å
α 角
95.89
°
β 角
89.71
°
γ 角
121.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2H5C2
Ta
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.4038
eV/atom
形成能
-0.0306
eV/atom
校正后总能量
-58.6269
eV
原始总能量
-58.6269
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
0.9751
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1032_spg12

分解产物

Ta4HC2 TaH H4C

计算时间

2024-05-29 06:50:42.971038

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: agm007184487).

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 agm007184487
data_agm007184487
_cell_length_a     3.20784
_cell_length_b     3.10620
_cell_length_c     9.33957
_cell_angle_alpha  95.89171
_cell_angle_beta   89.70643
_cell_angle_gamma  121.08253
_cell_volume       79.15387
_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 0.73813 0.47194 0.85676 1.00000
  Ta2 Ta 0.27470 0.55323 0.13066 1.00000
  H1 H 0.25716 0.50332 0.60694 1.00000
  H2 H 0.76508 0.54016 0.37960 1.00000
  H3 H 0.46139 0.93290 0.32252 1.00000
  H4 H 0.55889 0.10805 0.66572 1.00000
  H5 H 0.92649 0.85432 0.04986 1.00000
  C1 C 0.64938 0.30723 0.27409 1.00000
  C2 C 0.36880 0.72885 0.71385 1.00000
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