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CeVGe2

Alexandria ALEX

Alex-ID: agm003636166 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
CeVGe2
Alex-ID
agm003636166
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
311.88
ų
晶胞参数 a
3.9377
Å
晶胞参数 b
7.7348
Å
晶胞参数 c
10.2397
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeVGe2
Ce
4.00 · 25.0%
V
4.00 · 25.0%
Ge
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0741
eV/atom
形成能
-0.5140
eV/atom
校正后总能量
-105.3732
eV
原始总能量
-105.3732
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
20.9733
总磁矩
2.0374
μB

其他信息

原型 ID

ABC2_469_spg62

分解产物

Ce3VGe5 V3Ge V5Ge3

计算时间

2022-04-15 06:34:42.734694

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: agm003636166).

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 agm003636166
data_agm003636166
_cell_length_a     3.93775
_cell_length_b     7.73478
_cell_length_c     10.23967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.87610
_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 0.75000 0.63030 0.63843 1.00000
  Ce2 Ce 0.25000 0.86970 0.13843 1.00000
  Ce3 Ce 0.25000 0.36970 0.36157 1.00000
  Ce4 Ce 0.75000 0.13030 0.86157 1.00000
  V1 V 0.75000 0.98265 0.40814 1.00000
  V2 V 0.25000 0.51735 0.90814 1.00000
  V3 V 0.25000 0.01735 0.59186 1.00000
  V4 V 0.75000 0.48265 0.09186 1.00000
  Ge1 Ge 0.75000 0.23580 0.55494 1.00000
  Ge2 Ge 0.25000 0.26420 0.05494 1.00000
  Ge3 Ge 0.25000 0.76420 0.44506 1.00000
  Ge4 Ge 0.75000 0.73580 0.94506 1.00000
  Ge5 Ge 0.75000 0.66243 0.30099 1.00000
  Ge6 Ge 0.25000 0.83757 0.80099 1.00000
  Ge7 Ge 0.25000 0.33757 0.69901 1.00000
  Ge8 Ge 0.75000 0.16243 0.19901 1.00000
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