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CaTh(H3Au)2

Alexandria ALEX

Alex-ID: agm007685756 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CaTh(H3Au)2
Alex-ID
agm007685756
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
133.52
ų
晶胞参数 a
7.1134
Å
晶胞参数 b
7.1134
Å
晶胞参数 c
7.1134
Å
α 角
39.92
°
β 角
39.92
°
γ 角
39.92
°

组成

元素组成（原子分数）
组成信息
化学式
CaTh(H3Au)2
Ca
1.00 · 10.0%
Th
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1967
eV/atom
形成能
-0.3161
eV/atom
校正后总能量
-38.5788
eV
原始总能量
-38.5788
eV

电子结构

间接带隙
0.1910
eV
直接带隙
0.3885
eV
费米能级态密度
0.7416
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_224_spg148

分解产物

Ca2ThH8 CaH10 Th4H15 Ca14Au51

计算时间

2024-02-08 20:23:34

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: agm007685756).

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 agm007685756
data_agm007685756
_cell_length_a     7.11338
_cell_length_b     7.11338
_cell_length_c     7.11338
_cell_angle_alpha  39.91866
_cell_angle_beta   39.91866
_cell_angle_gamma  39.91866
_cell_volume       133.52492
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37750 0.90539 0.02631 1.00000
  H2 H 0.02631 0.37750 0.90539 1.00000
  H3 H 0.09461 0.97369 0.62250 1.00000
  H4 H 0.62250 0.09461 0.97369 1.00000
  H5 H 0.97369 0.62250 0.09461 1.00000
  H6 H 0.90539 0.02631 0.37750 1.00000
  Au1 Au 0.74102 0.74102 0.74102 1.00000
  Au2 Au 0.25898 0.25898 0.25898 1.00000
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