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TiCu2H8Au

Alexandria ALEX

Alex-ID: agm007570710 · 空间群: R-3m (#166)

基础信息

化学式
TiCu2H8Au
Alex-ID
agm007570710
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
88.04
ų
晶胞参数 a
7.8929
Å
晶胞参数 b
7.8929
Å
晶胞参数 c
7.8929
Å
α 角
26.78
°
β 角
26.78
°
γ 角
26.78
°

组成

元素组成(原子分数)
组成信息
化学式
TiCu2H8Au
Ti
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3865
eV/atom
形成能
0.2204
eV/atom
校正后总能量
-42.7653
eV
原始总能量
-42.7653
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
4.0370
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1456_spg12

分解产物

Cu2Au5 CuH4 TiH2 Cu

计算时间

2024-02-09 07:41:22

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: agm007570710).

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 agm007570710
data_agm007570710
_cell_length_a     7.89289
_cell_length_b     7.89289
_cell_length_c     7.89289
_cell_angle_alpha  26.78325
_cell_angle_beta   26.78325
_cell_angle_gamma  26.78325
_cell_volume       88.04050
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.74046 0.74046 0.74046 1.00000
  Cu2 Cu 0.25954 0.25954 0.25954 1.00000
  H1 H 0.02508 0.02508 0.53338 1.00000
  H2 H 0.41810 0.41810 0.41810 1.00000
  H3 H 0.97492 0.97492 0.46662 1.00000
  H4 H 0.58190 0.58190 0.58190 1.00000
  H5 H 0.46662 0.97492 0.97492 1.00000
  H6 H 0.53338 0.02508 0.02508 1.00000
  H7 H 0.97492 0.46662 0.97492 1.00000
  H8 H 0.02508 0.53338 0.02508 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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