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MnP2O7

Alexandria ALEX

Alex-ID: agm005255404 · 空间群: P-1 (#2)

基础信息

化学式
MnP2O7
Alex-ID
agm005255404
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
272.43
ų
晶胞参数 a
5.1550
Å
晶胞参数 b
6.2827
Å
晶胞参数 c
9.0555
Å
α 角
98.24
°
β 角
102.49
°
γ 角
103.59
°

组成

元素组成(原子分数)
组成信息
化学式
MnP2O7
Mn
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0837
eV/atom
形成能
-2.2982
eV/atom
校正后总能量
-155.3578
eV
原始总能量
-142.1640
eV

电子结构

间接带隙
0.3304
eV
直接带隙
0.3910
eV
费米能级态密度
1.6819
总磁矩
5.9867
μB

其他信息

原型 ID

AB2C7_150_spg2

分解产物

Mn2P4O13 Mn(PO3)3 MnO8

计算时间

2023-05-08 15:01:21.872418

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: agm005255404).

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 agm005255404
data_agm005255404
_cell_length_a     5.15503
_cell_length_b     6.28273
_cell_length_c     9.05552
_cell_angle_alpha  98.24460
_cell_angle_beta   102.48711
_cell_angle_gamma  103.59483
_cell_volume       272.43481
_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
  Mn1 Mn 0.27600 0.77380 0.37058 1.00000
  Mn2 Mn 0.72400 0.22620 0.62942 1.00000
  P1 P 0.12386 0.24422 0.37668 1.00000
  P2 P 0.25723 0.14398 0.84524 1.00000
  P3 P 0.74277 0.85602 0.15476 1.00000
  P4 P 0.87614 0.75578 0.62332 1.00000
  O1 O 0.28475 0.46735 0.35284 1.00000
  O2 O 0.33585 0.10513 0.41659 1.00000
  O3 O 0.46100 0.19025 0.74818 1.00000
  O4 O 0.96405 0.72711 0.18189 1.00000
  O5 O 0.62320 0.81175 0.98228 1.00000
  O6 O 0.03345 0.73501 0.50083 1.00000
  O7 O 0.08747 0.87971 0.78515 1.00000
  O8 O 0.91253 0.12029 0.21485 1.00000
  O9 O 0.96655 0.26499 0.49917 1.00000
  O10 O 0.37680 0.18825 0.01772 1.00000
  O11 O 0.03595 0.27289 0.81811 1.00000
  O12 O 0.53900 0.80975 0.25182 1.00000
  O13 O 0.66415 0.89487 0.58341 1.00000
  O14 O 0.71525 0.53265 0.64716 1.00000
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