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CaZn2CoH8

Alexandria ALEX

Alex-ID: agm007149752 · 空间群: R-3 (#148)

基础信息

化学式
CaZn2CoH8
Alex-ID
agm007149752
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
99.73
ų
晶胞参数 a
4.2341
Å
晶胞参数 b
4.2276
Å
晶胞参数 c
6.8834
Å
α 角
90.16
°
β 角
108.21
°
γ 角
119.76
°

组成

元素组成(原子分数)
组成信息
化学式
CaZn2CoH8
Ca
1.00 · 8.3%
Zn
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1240
eV/atom
形成能
-0.1376
eV/atom
校正后总能量
-39.2513
eV
原始总能量
-39.2513
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
3.0991
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D8_35_spg2

分解产物

ZnH2 Ca3(CoH6)2 Zn3(CoH)2 CoH

计算时间

2025-05-27 06:48:49

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: agm007149752).

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 agm007149752
data_agm007149752
_cell_length_a     4.23405
_cell_length_b     4.22756
_cell_length_c     6.88340
_cell_angle_alpha  90.15915
_cell_angle_beta   108.20531
_cell_angle_gamma  119.75761
_cell_volume       99.73074
_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 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.55469 0.27787 0.83012 1.00000
  Zn2 Zn 0.44531 0.72213 0.16988 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37517 0.18802 0.56021 1.00000
  H2 H 0.98537 0.71156 0.84517 1.00000
  H3 H 0.62483 0.81198 0.43979 1.00000
  H4 H 0.57071 0.85996 0.84277 1.00000
  H5 H 0.42929 0.14004 0.15723 1.00000
  H6 H 0.13409 0.26978 0.84373 1.00000
  H7 H 0.86591 0.73022 0.15627 1.00000
  H8 H 0.01463 0.28844 0.15483 1.00000
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