MnPO4

Alexandria ALEX

Alex-ID: agm005246151 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnPO4

Alex-ID

agm005246151

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

307.06

Å³

晶胞参数 a

5.3904

晶胞参数 b

5.6695

晶胞参数 c

10.1251

α 角

82.90

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MnPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0933

eV/atom

形成能

-2.3479

eV/atom

校正后总能量

-193.9976

原始总能量

-176.0376

电子结构

间接带隙

0.7392

直接带隙

0.7521

费米能级态密度

-0.1511

总磁矩

16.0000

μB

其他信息

原型 ID

ABC4_4009_spg14

分解产物

MnPO4

计算时间

2023-05-10 04:06:46.217963

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: agm005246151).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005246151
data_agm005246151
_cell_length_a     5.39036
_cell_length_b     5.66954
_cell_length_c     10.12509
_cell_angle_alpha  82.90437
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.06144
_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 0.94836 0.15416 0.13176 1.00000
  Mn2 Mn 0.44836 0.84584 0.36824 1.00000
  Mn3 Mn 0.55164 0.15416 0.63176 1.00000
  Mn4 Mn 0.05164 0.84584 0.86824 1.00000
  P1 P 0.15657 0.68771 0.11669 1.00000
  P2 P 0.65657 0.31229 0.38331 1.00000
  P3 P 0.34343 0.68771 0.61669 1.00000
  P4 P 0.84343 0.31229 0.88331 1.00000
  O1 O 0.27372 0.88600 0.70863 1.00000
  O2 O 0.13962 0.44237 0.19261 1.00000
  O3 O 0.90359 0.79070 0.05189 1.00000
  O4 O 0.31733 0.71041 0.98755 1.00000
  O5 O 0.68267 0.28959 0.01245 1.00000
  O6 O 0.22628 0.88600 0.20863 1.00000
  O7 O 0.86038 0.55763 0.80739 1.00000
  O8 O 0.18267 0.71041 0.48755 1.00000
  O9 O 0.40359 0.20930 0.44811 1.00000
  O10 O 0.63962 0.55763 0.30739 1.00000
  O11 O 0.72628 0.11400 0.29137 1.00000
  O12 O 0.77372 0.11400 0.79137 1.00000
  O13 O 0.09641 0.20930 0.94811 1.00000
  O14 O 0.36038 0.44237 0.69261 1.00000
  O15 O 0.59641 0.79070 0.55189 1.00000
  O16 O 0.81733 0.28959 0.51245 1.00000

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