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CaVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005258048 · 空间群: P1 (#1)

基础信息

化学式
CaVFe(P2O7)2
Alex-ID
agm005258048
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
275.97
ų
晶胞参数 a
4.9191
Å
晶胞参数 b
7.1957
Å
晶胞参数 c
8.1384
Å
α 角
89.27
°
β 角
89.04
°
γ 角
73.37
°

组成

元素组成(原子分数)
组成信息
化学式
CaVFe(P2O7)2
Ca
1.00 · 4.8%
V
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-2.7333
eV/atom
校正后总能量
-168.0365
eV
原始总能量
-153.7895
eV

电子结构

间接带隙
1.7733
eV
直接带隙
1.8170
eV
费米能级态密度
0.0000
总磁矩
7.0000
μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

CaV2(P2O7)2 Fe3(P2O7)2 Ca2P2O7 VP2O7

计算时间

2023-05-08 19:21:48.547123

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: agm005258048).

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 agm005258048
data_agm005258048
_cell_length_a     4.91910
_cell_length_b     7.19574
_cell_length_c     8.13843
_cell_angle_alpha  89.26901
_cell_angle_beta   89.03821
_cell_angle_gamma  73.36625
_cell_volume       275.96956
_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
  Ca1 Ca 0.19840 0.25765 0.43454 1.00000
  V1 V 0.76856 0.73317 0.50882 1.00000
  Fe1 Fe 0.20529 0.26365 0.99689 1.00000
  P1 P 0.60861 0.49143 0.19720 1.00000
  P2 P 0.76151 0.11177 0.76842 1.00000
  P3 P 0.22724 0.87794 0.26777 1.00000
  P4 P 0.37956 0.50693 0.70671 1.00000
  O1 O 0.96671 0.81516 0.31439 1.00000
  O2 O 0.83009 0.94159 0.65284 1.00000
  O3 O 0.82782 0.43365 0.06203 1.00000
  O4 O 0.74374 0.49153 0.36834 1.00000
  O5 O 0.57218 0.63715 0.69264 1.00000
  O6 O 0.39396 0.91083 0.42089 1.00000
  O7 O 0.43434 0.71473 0.15604 1.00000
  O8 O 0.55979 0.28576 0.64841 1.00000
  O9 O 0.58388 0.09930 0.92085 1.00000
  O10 O 0.39735 0.36880 0.20648 1.00000
  O11 O 0.26911 0.49172 0.87919 1.00000
  O12 O 0.14822 0.54365 0.57413 1.00000
  O13 O 0.15057 0.07082 0.17313 1.00000
  O14 O 0.02857 0.17484 0.80018 1.00000
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