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VCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm005281072 · 空间群: P-1 (#2)

基础信息

化学式
VCrP2(O4F)2
Alex-ID
agm005281072
元素数
5
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
160.35
ų
晶胞参数 a
4.8150
Å
晶胞参数 b
5.3965
Å
晶胞参数 c
7.8007
Å
α 角
94.34
°
β 角
106.00
°
γ 角
121.36
°

组成

元素组成(原子分数)
组成信息
化学式
VCrP2(O4F)2
V
1.00 · 7.1%
Cr
1.00 · 7.1%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1682
eV/atom
形成能
-2.4730
eV/atom
校正后总能量
-106.6903
eV
原始总能量
-97.3770
eV

电子结构

间接带隙
0.9627
eV
直接带隙
1.0296
eV
费米能级态密度
-0.0188
总磁矩
2.9998
μB

其他信息

原型 ID

ABC2D2E8_87_spg2

分解产物

VPO5 Cr(PO3)3 CrF3

计算时间

2023-05-06 22:34:54.400352

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: agm005281072).

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 agm005281072
data_agm005281072
_cell_length_a     4.81500
_cell_length_b     5.39652
_cell_length_c     7.80074
_cell_angle_alpha  94.33912
_cell_angle_beta   106.00200
_cell_angle_gamma  121.35700
_cell_volume       160.34672
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.15674 0.54805 0.80163 1.00000
  P2 P 0.84326 0.45195 0.19837 1.00000
  O1 O 0.49114 0.23593 0.03760 1.00000
  O2 O 0.21232 0.48706 0.62570 1.00000
  O3 O 0.92782 0.68371 0.76916 1.00000
  O4 O 0.04971 0.75384 0.14638 1.00000
  O5 O 0.95029 0.24616 0.85362 1.00000
  O6 O 0.07218 0.31629 0.23084 1.00000
  O7 O 0.78768 0.51294 0.37430 1.00000
  O8 O 0.50886 0.76407 0.96240 1.00000
  F1 F 0.63753 0.86890 0.48018 1.00000
  F2 F 0.36247 0.13110 0.51982 1.00000
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