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CaVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005253718 · 空间群: P1 (#1)

基础信息

化学式
CaVFe(P2O7)2
Alex-ID
agm005253718
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
283.57
ų
晶胞参数 a
4.9919
Å
晶胞参数 b
7.0517
Å
晶胞参数 c
8.3807
Å
α 角
91.05
°
β 角
89.85
°
γ 角
105.98
°

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
0.0222
eV/atom
形成能
-2.7238
eV/atom
校正后总能量
-167.8372
eV
原始总能量
-153.5901
eV

电子结构

间接带隙
1.5971
eV
直接带隙
1.6578
eV
费米能级态密度
0.0000
总磁矩
7.0000
μB

其他信息

原型 ID

ABCD4E14_11_spg1

分解产物

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

计算时间

2023-05-08 19:42:15.841262

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: agm005253718).

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 agm005253718
data_agm005253718
_cell_length_a     4.99190
_cell_length_b     7.05168
_cell_length_c     8.38075
_cell_angle_alpha  91.04841
_cell_angle_beta   89.84723
_cell_angle_gamma  105.97610
_cell_volume       283.56995
_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 0.68738 0.84134 0.11389 1.00000
  V1 V 0.21127 0.72786 0.50178 1.00000
  Fe1 Fe 0.79476 0.29151 0.98389 1.00000
  P1 P 0.37609 0.49821 0.80337 1.00000
  P2 P 0.24775 0.10904 0.22809 1.00000
  P3 P 0.75547 0.89467 0.72693 1.00000
  P4 P 0.62394 0.49035 0.31815 1.00000
  O1 O 0.00794 0.83181 0.67173 1.00000
  O2 O 0.13590 0.91704 0.31826 1.00000
  O3 O 0.14859 0.47897 0.93035 1.00000
  O4 O 0.28300 0.50686 0.63343 1.00000
  O5 O 0.45561 0.64542 0.32747 1.00000
  O6 O 0.56126 0.91766 0.59391 1.00000
  O7 O 0.58141 0.71953 0.84914 1.00000
  O8 O 0.41582 0.27637 0.35171 1.00000
  O9 O 0.45577 0.08432 0.09779 1.00000
  O10 O 0.55153 0.35468 0.82533 1.00000
  O11 O 0.72142 0.49769 0.14198 1.00000
  O12 O 0.85896 0.52211 0.43673 1.00000
  O13 O 0.83690 0.06118 0.85273 1.00000
  O14 O 0.99761 0.16657 0.16010 1.00000
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