Mn(PO3)4

Alexandria ALEX

Alex-ID: agm005256807 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Mn(PO3)4

Alex-ID

agm005256807

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

459.19

Å³

晶胞参数 a

8.2962

晶胞参数 b

8.2962

晶胞参数 c

7.6346

α 角

78.00

β 角

78.00

γ 角

110.26

组成

元素组成（原子分数）

组成信息

化学式

Mn(PO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0463

eV/atom

形成能

-2.3852

eV/atom

校正后总能量

-261.7106

原始总能量

-241.4939

电子结构

间接带隙

0.3883

直接带隙

0.3883

费米能级态密度

0.8648

总磁矩

5.9549

μB

其他信息

原型 ID

AB4C12_16_spg15

分解产物

Mn(PO3)3 P2O5 O2

计算时间

2024-10-14 04:10:05

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: agm005256807).

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 agm005256807
data_agm005256807
_cell_length_a     8.29616
_cell_length_b     8.29616
_cell_length_c     7.63465
_cell_angle_alpha  77.99973
_cell_angle_beta   77.99973
_cell_angle_gamma  110.26278
_cell_volume       459.18990
_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 0.86979 0.13021 0.75000 1.00000
  Mn2 Mn 0.13021 0.86979 0.25000 1.00000
  P1 P 0.60839 0.27140 0.60405 1.00000
  P2 P 0.72860 0.39161 0.89595 1.00000
  P3 P 0.05009 0.21381 0.30882 1.00000
  P4 P 0.27140 0.60839 0.10405 1.00000
  P5 P 0.39161 0.72860 0.39595 1.00000
  P6 P 0.94991 0.78619 0.69118 1.00000
  P7 P 0.78619 0.94991 0.19118 1.00000
  P8 P 0.21381 0.05009 0.80882 1.00000
  O1 O 0.61204 0.38796 0.75000 1.00000
  O2 O 0.87154 0.12846 0.25000 1.00000
  O3 O 0.12846 0.87154 0.75000 1.00000
  O4 O 0.11141 0.65465 0.19274 1.00000
  O5 O 0.00733 0.26564 0.48690 1.00000
  O6 O 0.16738 0.39165 0.14041 1.00000
  O7 O 0.34535 0.88859 0.30726 1.00000
  O8 O 0.08921 0.14774 0.81480 1.00000
  O9 O 0.14774 0.08921 0.31480 1.00000
  O10 O 0.38282 0.69941 0.90875 1.00000
  O11 O 0.38796 0.61204 0.25000 1.00000
  O12 O 0.30059 0.61718 0.59125 1.00000
  O13 O 0.26564 0.00733 0.98690 1.00000
  O14 O 0.39165 0.16738 0.64041 1.00000
  O15 O 0.60835 0.83262 0.35959 1.00000
  O16 O 0.99267 0.73436 0.51310 1.00000
  O17 O 0.69941 0.38282 0.40875 1.00000
  O18 O 0.73436 0.99267 0.01310 1.00000
  O19 O 0.61718 0.30059 0.09125 1.00000
  O20 O 0.85226 0.91079 0.68520 1.00000
  O21 O 0.91079 0.85226 0.18520 1.00000
  O22 O 0.65465 0.11141 0.69274 1.00000
  O23 O 0.83262 0.60835 0.85959 1.00000
  O24 O 0.88859 0.34535 0.80726 1.00000

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