Pa2V3Ge4

Alexandria ALEX

Alex-ID: agm005676752 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pa2V3Ge4

Alex-ID

agm005676752

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

316.88

Å³

晶胞参数 a

6.9408

晶胞参数 b

6.9699

晶胞参数 c

6.9661

α 角

90.00

β 角

90.00

γ 角

109.90

组成

元素组成（原子分数）

组成信息

化学式

Pa2V3Ge4

4.00 · 22.2%

6.00 · 33.3%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0425

eV/atom

形成能

-0.4199

eV/atom

校正后总能量

-137.2039

原始总能量

-137.2039

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.0963

总磁矩

-0.0003

μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

V3Ge Pa3VGe5 Pa5Ge4

计算时间

2023-06-29 06:41:26.908600

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: agm005676752).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005676752
data_agm005676752
_cell_length_a     6.94076
_cell_length_b     6.96991
_cell_length_c     6.96613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.89683
_cell_volume       316.88063
_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
  Pa1 Pa 0.55210 0.18665 0.33082 1.00000
  Pa2 Pa 0.94790 0.81335 0.83082 1.00000
  Pa3 Pa 0.44790 0.81335 0.66918 1.00000
  Pa4 Pa 0.05210 0.18665 0.16918 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.75145 0.24720 0.84882 1.00000
  V4 V 0.74855 0.75280 0.34882 1.00000
  V5 V 0.24855 0.75280 0.15118 1.00000
  V6 V 0.25145 0.24720 0.65118 1.00000
  Ge1 Ge 0.86274 0.09834 0.55410 1.00000
  Ge2 Ge 0.63726 0.90166 0.05410 1.00000
  Ge3 Ge 0.13726 0.90166 0.44590 1.00000
  Ge4 Ge 0.36274 0.09834 0.94590 1.00000
  Ge5 Ge 0.86467 0.51164 0.14159 1.00000
  Ge6 Ge 0.63533 0.48836 0.64159 1.00000
  Ge7 Ge 0.13533 0.48836 0.85841 1.00000
  Ge8 Ge 0.36467 0.51164 0.35841 1.00000

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