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CsVRh2

Alexandria ALEX

Alex-ID: agm002902016 · 空间群: I-42d (#122)

基础信息

化学式
CsVRh2
Alex-ID
agm002902016
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
201.97
ų
晶胞参数 a
7.2755
Å
晶胞参数 b
7.2755
Å
晶胞参数 c
6.4051
Å
α 角
55.39
°
β 角
55.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsVRh2
Cs
2.00 · 25.0%
Rh
4.00 · 50.0%
V
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.0454
eV/atom
形成能
0.7561
eV/atom
校正后总能量
-43.3067
eV
原始总能量
-43.3067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
3.7739
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_159_spg122

分解产物

VRh3 Cs VRh

计算时间

2020-07-04 09:13:18

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: agm002902016).

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 agm002902016
data_agm002902016
_cell_length_a     7.27553
_cell_length_b     7.27553
_cell_length_c     6.40513
_cell_angle_alpha  55.39294
_cell_angle_beta   55.39294
_cell_angle_gamma  90.00000
_cell_volume       201.97412
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.22828 0.12500 0.25000 1.00000
  Rh2 Rh 0.52172 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.77172 0.75000 1.00000
  Rh4 Rh 0.87500 0.47828 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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