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Ce2VGeN5

Alexandria ALEX

Alex-ID: agm005149642 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ce2VGeN5
Alex-ID
agm005149642
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
221.69
ų
晶胞参数 a
3.2184
Å
晶胞参数 b
7.0999
Å
晶胞参数 c
9.9612
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2VGeN5
Ce
4.00 · 22.2%
V
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1013
eV/atom
形成能
-1.1316
eV/atom
校正后总能量
-151.1009
eV
原始总能量
-151.1009
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
14.5423
总磁矩
2.2695
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

Ce3(VN3)2 Ce3N4 Ge3N4

计算时间

2023-01-17 00:34:05.637330

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: agm005149642).

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 agm005149642
data_agm005149642
_cell_length_a     3.21837
_cell_length_b     7.09992
_cell_length_c     9.96121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.09982
_cell_volume       221.69195
_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 0.86163 0.72327 0.79399 1.00000
  Ce2 Ce 0.11687 0.23374 0.68997 1.00000
  Ce3 Ce 0.13837 0.27673 0.29399 1.00000
  Ce4 Ce 0.88313 0.76626 0.18997 1.00000
  V1 V 0.77781 0.55563 0.51372 1.00000
  V2 V 0.22219 0.44437 0.01372 1.00000
  Ge1 Ge 0.55203 0.10406 0.95556 1.00000
  Ge2 Ge 0.44797 0.89594 0.45556 1.00000
  N1 N 0.35045 0.70090 0.00394 1.00000
  N2 N 0.68598 0.37196 0.87913 1.00000
  N3 N 0.49522 0.99043 0.78732 1.00000
  N4 N 0.28582 0.57163 0.64706 1.00000
  N5 N 0.95166 0.90332 0.55327 1.00000
  N6 N 0.64955 0.29910 0.50394 1.00000
  N7 N 0.31402 0.62804 0.37913 1.00000
  N8 N 0.50478 0.00957 0.28732 1.00000
  N9 N 0.71418 0.42837 0.14706 1.00000
  N10 N 0.04834 0.09668 0.05327 1.00000
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