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V2Cd(PO7)2

Alexandria ALEX

Alex-ID: agm005289735 · 空间群: P1 (#1)

基础信息

化学式
V2Cd(PO7)2
Alex-ID
agm005289735
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
282.73
ų
晶胞参数 a
6.3330
Å
晶胞参数 b
6.3270
Å
晶胞参数 c
7.3604
Å
α 角
84.70
°
β 角
105.61
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
V2Cd(PO7)2
V
2.00 · 10.5%
Cd
1.00 · 5.3%
P
2.00 · 10.5%
O
14.00 · 73.7%

能量与稳定性

凸包上方能量
0.1247
eV/atom
形成能
-1.9833
eV/atom
校正后总能量
-137.0781
eV
原始总能量
-123.8821
eV

电子结构

间接带隙
0.2934
eV
直接带隙
0.3135
eV
费米能级态密度
1.5672
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D14_25_spg1

分解产物

VPO5 Cd2P2O7 Cd(PO5)2 V2CdO10

计算时间

2023-05-08 03:45:49.491718

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: agm005289735).

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 agm005289735
data_agm005289735
_cell_length_a     6.33298
_cell_length_b     6.32705
_cell_length_c     7.36040
_cell_angle_alpha  84.70005
_cell_angle_beta   105.61447
_cell_angle_gamma  89.98317
_cell_volume       282.72828
_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
  V1 V 0.07116 0.06077 0.35409 1.00000
  V2 V 0.64753 0.53692 0.55333 1.00000
  Cd1 Cd 0.05254 0.12691 0.84162 1.00000
  P1 P 0.61900 0.04236 0.47756 1.00000
  P2 P 0.11976 0.54082 0.47820 1.00000
  O1 O 0.14115 0.05053 0.60517 1.00000
  O2 O 0.75881 0.06593 0.33625 1.00000
  O3 O 0.67389 0.22053 0.61903 1.00000
  O4 O 0.07494 0.37222 0.33703 1.00000
  O5 O 0.97229 0.50956 0.62101 1.00000
  O6 O 0.58521 0.55733 0.32823 1.00000
  O7 O 0.36602 0.52466 0.60155 1.00000
  O8 O 0.07010 0.75391 0.35992 1.00000
  O9 O 0.67634 0.82587 0.60758 1.00000
  O10 O 0.38259 0.05491 0.35896 1.00000
  O11 O 0.00501 0.08169 0.10648 1.00000
  O12 O 0.56350 0.32746 0.97321 1.00000
  O13 O 0.69006 0.48240 0.95862 1.00000
  O14 O 0.37211 0.37623 0.99003 1.00000
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