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CsErVCl6

Alexandria ALEX

Alex-ID: agm063673344 · 空间群: P-31c (#163)

基础信息

化学式
CsErVCl6
Alex-ID
agm063673344
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
608.25
ų
晶胞参数 a
6.6510
Å
晶胞参数 b
6.6510
Å
晶胞参数 c
15.8774
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsErVCl6
Cs
2.00 · 11.1%
Er
2.00 · 11.1%
V
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-2.2698
eV/atom
校正后总能量
-84.9784
eV
原始总能量
-84.9784
eV

电子结构

间接带隙
1.5133
eV
直接带隙
1.5258
eV
费米能级态密度
-0.0005
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD6_32_spg182

分解产物

CsV4Cl11 Cs3Er2Cl9 CsEr2Cl7 V

计算时间

2024-11-09 15:53:18.160034

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: agm063673344).

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 agm063673344
data_agm063673344
_cell_length_a     6.65097
_cell_length_b     6.65097
_cell_length_c     15.87740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       608.24626
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.66667 0.33333 0.25000 1.00000
  Er2 Er 0.33333 0.66667 0.75000 1.00000
  V1 V 0.33333 0.66667 0.25000 1.00000
  V2 V 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.62285 0.63758 0.15754 1.00000
  Cl2 Cl 0.01473 0.37715 0.15754 1.00000
  Cl3 Cl 0.37715 0.01473 0.65754 1.00000
  Cl4 Cl 0.98527 0.62285 0.84246 1.00000
  Cl5 Cl 0.36242 0.37715 0.34246 1.00000
  Cl6 Cl 0.01473 0.63758 0.34246 1.00000
  Cl7 Cl 0.63758 0.01473 0.84246 1.00000
  Cl8 Cl 0.62285 0.98527 0.34246 1.00000
  Cl9 Cl 0.98527 0.36242 0.65754 1.00000
  Cl10 Cl 0.36242 0.98527 0.15754 1.00000
  Cl11 Cl 0.63758 0.62285 0.65754 1.00000
  Cl12 Cl 0.37715 0.36242 0.84246 1.00000
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