Mn(PO3)3

Alexandria ALEX

Alex-ID: agm005998416 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Mn(PO3)3

Alex-ID

agm005998416

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

340.99

Å³

晶胞参数 a

6.6043

晶胞参数 b

7.4004

晶胞参数 c

8.5425

α 角

73.04

β 角

67.26

γ 角

63.50

组成

元素组成（原子分数）

组成信息

化学式

Mn(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0149

eV/atom

形成能

-2.5081

eV/atom

校正后总能量

-205.2567

原始总能量

-189.2537

电子结构

间接带隙

1.4193

直接带隙

1.4383

费米能级态密度

-0.0004

总磁矩

7.9942

μB

其他信息

原型 ID

AB3C9_273_spg15

分解产物

Mn(PO3)3

计算时间

2023-08-10 06:22:37.719222

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: agm005998416).

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 agm005998416
data_agm005998416
_cell_length_a     6.60429
_cell_length_b     7.40042
_cell_length_c     8.54250
_cell_angle_alpha  73.04021
_cell_angle_beta   67.26017
_cell_angle_gamma  63.49953
_cell_volume       340.98581
_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 0.01318 0.49984 0.99438 1.00000
  Mn2 Mn 0.49260 0.99984 0.49438 1.00000
  P1 P 0.79643 0.54419 0.66750 1.00000
  P2 P 0.99188 0.04419 0.16750 1.00000
  P3 P 0.00099 0.95557 0.82891 1.00000
  P4 P 0.21453 0.45557 0.32891 1.00000
  P5 P 0.55512 0.25052 0.73516 1.00000
  P6 P 0.45919 0.75052 0.23516 1.00000
  O1 O 0.34617 0.22599 0.33988 1.00000
  O2 O 0.08796 0.72599 0.83988 1.00000
  O3 O 0.35052 0.32788 0.88890 1.00000
  O4 O 0.43270 0.82788 0.38890 1.00000
  O5 O 0.15514 0.05298 0.68834 1.00000
  O6 O 0.10354 0.55298 0.18834 1.00000
  O7 O 0.69181 0.70076 0.09731 1.00000
  O8 O 0.51013 0.20075 0.59731 1.00000
  O9 O 0.84837 0.96269 0.33146 1.00000
  O10 O 0.85748 0.46269 0.83146 1.00000
  O11 O 0.63068 0.76590 0.64961 1.00000
  O12 O 0.95381 0.26590 0.14961 1.00000
  O13 O 0.39938 0.54985 0.30992 1.00000
  O14 O 0.74086 0.04985 0.80991 1.00000
  O15 O 0.68704 0.40723 0.63571 1.00000
  O16 O 0.27001 0.90723 0.13571 1.00000
  O17 O 0.94234 0.01410 0.01077 1.00000
  O18 O 0.03280 0.51410 0.51077 1.00000

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