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MgVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005222045 · 空间群: P1 (#1)

基础信息

化学式
MgVFe(P2O7)2
Alex-ID
agm005222045
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
282.55
ų
晶胞参数 a
5.0369
Å
晶胞参数 b
7.1159
Å
晶胞参数 c
8.2308
Å
α 角
89.85
°
β 角
92.67
°
γ 角
106.49
°

组成

元素组成(原子分数)
组成信息
化学式
MgVFe(P2O7)2
Mg
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
0.0634
eV/atom
形成能
-2.6195
eV/atom
校正后总能量
-165.2388
eV
原始总能量
-150.9918
eV

电子结构

间接带隙
0.9564
eV
直接带隙
0.9571
eV
费米能级态密度
-0.1011
总磁矩
5.0000
μB

其他信息

原型 ID

ABCD4E14_9_spg1

分解产物

Mg2P2O7 Mg(PO3)2 VPO4 VP2O7 Fe3(P2O7)2

计算时间

2023-05-08 19:34:00.943337

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: agm005222045).

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 agm005222045
data_agm005222045
_cell_length_a     5.03692
_cell_length_b     7.11590
_cell_length_c     8.23078
_cell_angle_alpha  89.85132
_cell_angle_beta   92.67125
_cell_angle_gamma  106.48761
_cell_volume       282.55405
_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
  Mg1 Mg 0.27313 0.05877 0.85570 1.00000
  V1 V 0.21399 0.72165 0.48257 1.00000
  Fe1 Fe 0.81387 0.29436 0.01576 1.00000
  P1 P 0.36974 0.49679 0.79881 1.00000
  P2 P 0.25336 0.11013 0.23663 1.00000
  P3 P 0.77813 0.87329 0.72106 1.00000
  P4 P 0.60480 0.50569 0.30240 1.00000
  O1 O 0.07027 0.85239 0.68229 1.00000
  O2 O 0.19605 0.93239 0.35219 1.00000
  O3 O 0.15927 0.49041 0.92284 1.00000
  O4 O 0.25737 0.52074 0.62343 1.00000
  O5 O 0.37312 0.60755 0.31458 1.00000
  O6 O 0.59027 0.88729 0.57550 1.00000
  O7 O 0.62668 0.69211 0.83082 1.00000
  O8 O 0.46526 0.27704 0.34861 1.00000
  O9 O 0.40457 0.07442 0.08558 1.00000
  O10 O 0.49835 0.32446 0.80572 1.00000
  O11 O 0.70890 0.51390 0.13387 1.00000
  O12 O 0.82996 0.57716 0.43929 1.00000
  O13 O 0.85363 0.05144 0.83790 1.00000
  O14 O 0.99267 0.16564 0.19287 1.00000
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