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SrV(CoH3)2

Alexandria ALEX

Alex-ID: agm007471749 · 空间群: C2/c (#15)

基础信息

化学式
SrV(CoH3)2
Alex-ID
agm007471749
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
175.34
ų
晶胞参数 a
6.0172
Å
晶胞参数 b
6.0172
Å
晶胞参数 c
5.4343
Å
α 角
78.15
°
β 角
78.15
°
γ 角
107.99
°

组成

元素组成(原子分数)
组成信息
化学式
SrV(CoH3)2
Sr
2.00 · 10.0%
V
2.00 · 10.0%
Co
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2195
eV/atom
形成能
-0.1526
eV/atom
校正后总能量
-92.0393
eV
原始总能量
-92.0393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0250
eV
费米能级态密度
7.4136
总磁矩
5.9422
μB

其他信息

原型 ID

ABC2D6_681_spg15

分解产物

VH2 VCo4H5 Sr3(CoH6)2 VCo3H

计算时间

2024-05-29 07:56:02.443417

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: agm007471749).

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 agm007471749
data_agm007471749
_cell_length_a     6.01717
_cell_length_b     6.01717
_cell_length_c     5.43428
_cell_angle_alpha  78.14674
_cell_angle_beta   78.14674
_cell_angle_gamma  107.98788
_cell_volume       175.34345
_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
  Sr1 Sr 0.63983 0.36017 0.75000 1.00000
  Sr2 Sr 0.36017 0.63983 0.25000 1.00000
  V1 V 0.18095 0.81905 0.75000 1.00000
  V2 V 0.81905 0.18095 0.25000 1.00000
  Co1 Co 0.90830 0.78525 0.17240 1.00000
  Co2 Co 0.21475 0.09170 0.32760 1.00000
  Co3 Co 0.09170 0.21475 0.82760 1.00000
  Co4 Co 0.78525 0.90830 0.67240 1.00000
  H1 H 0.80436 0.02811 0.96421 1.00000
  H2 H 0.97189 0.19564 0.53579 1.00000
  H3 H 0.19564 0.97189 0.03579 1.00000
  H4 H 0.02811 0.80436 0.46421 1.00000
  H5 H 0.81563 0.69856 0.91716 1.00000
  H6 H 0.30144 0.18437 0.58284 1.00000
  H7 H 0.18437 0.30144 0.08284 1.00000
  H8 H 0.69856 0.81563 0.41716 1.00000
  H9 H 0.50083 0.87868 0.78453 1.00000
  H10 H 0.12132 0.49917 0.71547 1.00000
  H11 H 0.49917 0.12132 0.21547 1.00000
  H12 H 0.87868 0.50083 0.28453 1.00000
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