导航

HEAS Data Platform · 材料科学计算数据库

TiIn(CuH4)2

Alexandria ALEX

Alex-ID: agm007408614 · 空间群: P-1 (#2)

基础信息

化学式
TiIn(CuH4)2
Alex-ID
agm007408614
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
115.28
ų
晶胞参数 a
4.8261
Å
晶胞参数 b
4.7055
Å
晶胞参数 c
6.3030
Å
α 角
100.08
°
β 角
122.81
°
γ 角
73.46
°

组成

元素组成(原子分数)
组成信息
化学式
TiIn(CuH4)2
Ti
1.00 · 8.3%
In
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1800
eV/atom
形成能
0.0183
eV/atom
校正后总能量
-44.6833
eV
原始总能量
-44.6833
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
1.1979
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_417_spg12

分解产物

InH2 TiH2 Cu CuH4

计算时间

2024-02-08 07:09:49

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: agm007408614).

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 agm007408614
data_agm007408614
_cell_length_a     4.82612
_cell_length_b     4.70552
_cell_length_c     6.30301
_cell_angle_alpha  100.08358
_cell_angle_beta   122.81325
_cell_angle_gamma  73.45797
_cell_volume       115.28109
_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 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25867 0.59246 0.57535 1.00000
  Cu2 Cu 0.74133 0.40754 0.42465 1.00000
  H1 H 0.11875 0.82727 0.35268 1.00000
  H2 H 0.51664 0.81236 0.75894 1.00000
  H3 H 0.88125 0.17273 0.64732 1.00000
  H4 H 0.48950 0.30081 0.75623 1.00000
  H5 H 0.51050 0.69919 0.24377 1.00000
  H6 H 0.92202 0.67367 0.64634 1.00000
  H7 H 0.07798 0.32633 0.35366 1.00000
  H8 H 0.48336 0.18764 0.24106 1.00000
获取直接链接