Pr(VGe)6

Alexandria ALEX

Alex-ID: agm024192830 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pr(VGe)6

Alex-ID

agm024192830

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

206.41

Å³

晶胞参数 a

6.7912

晶胞参数 b

6.7912

晶胞参数 c

6.7912

α 角

134.16

β 角

102.30

γ 角

95.19

组成

元素组成（原子分数）

组成信息

化学式

Pr(VGe)6

1.00 · 7.7%

6.00 · 46.2%

能量与稳定性

凸包上方能量

0.0413

eV/atom

形成能

-0.3939

eV/atom

校正后总能量

-92.3203

原始总能量

-92.3203

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.9088

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C6_7_spg71

分解产物

V11Ge8 Pr4Ge7 V5Ge3

计算时间

2024-10-16 02:40:27.146651

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: agm024192830).

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

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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 agm024192830
data_agm024192830
_cell_length_a     6.79118
_cell_length_b     6.79118
_cell_length_c     6.79118
_cell_angle_alpha  134.16063
_cell_angle_beta   102.29560
_cell_angle_gamma  95.18502
_cell_volume       206.41314
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  V5 V 0.74690 0.50000 0.24690 1.00000
  V6 V 0.25310 0.50000 0.75310 1.00000
  Ge1 Ge 0.66299 0.66299 0.00000 1.00000
  Ge2 Ge 0.33701 0.33701 0.00000 1.00000
  Ge3 Ge 0.34706 0.00000 0.34706 1.00000
  Ge4 Ge 0.65294 0.00000 0.65294 1.00000
  Ge5 Ge 0.16949 0.66949 0.50000 1.00000
  Ge6 Ge 0.83051 0.33051 0.50000 1.00000

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