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Ce3VP5

Alexandria ALEX

Alex-ID: agm050475249 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Ce3VP5
Alex-ID
agm050475249
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
339.20
ų
晶胞参数 a
8.3547
Å
晶胞参数 b
8.3547
Å
晶胞参数 c
5.6113
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
Ce3VP5
Ce
6.00 · 33.3%
V
2.00 · 11.1%
P
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0215
eV/atom
形成能
-1.1813
eV/atom
校正后总能量
-129.2017
eV
原始总能量
-129.2017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
18.7464
总磁矩
4.3223
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

VP2 CeP

计算时间

2024-09-13 12:45:01.952974

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: agm050475249).

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 agm050475249
data_agm050475249
_cell_length_a     8.35472
_cell_length_b     8.35472
_cell_length_c     5.61131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.20198
_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
  Ce1 Ce 0.38007 0.00000 0.75000 1.00000
  Ce2 Ce 0.61993 0.61993 0.75000 1.00000
  Ce3 Ce 0.00000 0.38007 0.75000 1.00000
  Ce4 Ce 0.61993 0.00000 0.25000 1.00000
  Ce5 Ce 0.38007 0.38007 0.25000 1.00000
  Ce6 Ce 0.00000 0.61993 0.25000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33333 0.66667 0.00000 1.00000
  P2 P 0.66667 0.33333 0.50000 1.00000
  P3 P 0.66667 0.33333 0.00000 1.00000
  P4 P 0.33333 0.66667 0.50000 1.00000
  P5 P 0.75262 0.00000 0.75000 1.00000
  P6 P 0.24738 0.24738 0.75000 1.00000
  P7 P 0.00000 0.75262 0.75000 1.00000
  P8 P 0.24738 0.00000 0.25000 1.00000
  P9 P 0.75262 0.75262 0.25000 1.00000
  P10 P 0.00000 0.24738 0.25000 1.00000
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