Mn(PO3)3

Alexandria ALEX

Alex-ID: agm005231986 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn(PO3)3

Alex-ID

agm005231986

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

699.39

Å³

晶胞参数 a

7.3262

晶胞参数 b

9.6936

晶胞参数 c

10.1546

α 角

94.30

β 角

93.31

γ 角

102.73

组成

元素组成（原子分数）

组成信息

化学式

Mn(PO3)3

4.00 · 7.7%

12.00 · 23.1%

36.00 · 69.2%

能量与稳定性

凸包上方能量

0.0538

eV/atom

形成能

-2.4692

eV/atom

校正后总能量

-408.4904

原始总能量

-376.4845

电子结构

间接带隙

1.0789

直接带隙

1.1022

费米能级态密度

-0.0843

总磁矩

15.7859

μB

其他信息

原型 ID

AB3C9_99_spg2

分解产物

Mn(PO3)3

计算时间

2024-10-09 12:28:38

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: agm005231986).

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 agm005231986
data_agm005231986
_cell_length_a     7.32619
_cell_length_b     9.69362
_cell_length_c     10.15463
_cell_angle_alpha  94.30260
_cell_angle_beta   93.30545
_cell_angle_gamma  102.73299
_cell_volume       699.39274
_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 0.15742 0.85471 0.03899 1.00000
  Mn2 Mn 0.84258 0.64529 0.46100 1.00000
  Mn3 Mn 0.15742 0.35472 0.53900 1.00000
  Mn4 Mn 0.84258 0.14530 0.96100 1.00000
  P1 P 0.56352 0.32683 0.46327 1.00000
  P2 P 0.56352 0.82685 0.96327 1.00000
  P3 P 0.43647 0.67317 0.53672 1.00000
  P4 P 0.43648 0.17315 0.03674 1.00000
  P5 P 0.80427 0.88099 0.21532 1.00000
  P6 P 0.80426 0.38099 0.71532 1.00000
  P7 P 0.19573 0.11901 0.78468 1.00000
  P8 P 0.19573 0.61901 0.28467 1.00000
  P9 P 0.79707 0.11743 0.42233 1.00000
  P10 P 0.79708 0.61742 0.92234 1.00000
  P11 P 0.20292 0.88259 0.57766 1.00000
  P12 P 0.20293 0.38257 0.07767 1.00000
  O1 O 0.33118 0.03880 0.08932 1.00000
  O2 O 0.33119 0.53881 0.58931 1.00000
  O3 O 0.66882 0.96120 0.91069 1.00000
  O4 O 0.66882 0.46118 0.41068 1.00000
  O5 O 0.35188 0.29709 0.44133 1.00000
  O6 O 0.35188 0.79710 0.94132 1.00000
  O7 O 0.64810 0.70289 0.55866 1.00000
  O8 O 0.64812 0.20290 0.05869 1.00000
  O9 O 0.96281 0.92724 0.12596 1.00000
  O10 O 0.96282 0.42725 0.62598 1.00000
  O11 O 0.03718 0.07273 0.87404 1.00000
  O12 O 0.03719 0.57276 0.37402 1.00000
  O13 O 0.97609 0.23182 0.41256 1.00000
  O14 O 0.97610 0.73181 0.91254 1.00000
  O15 O 0.02390 0.76819 0.58746 1.00000
  O16 O 0.02392 0.26818 0.08747 1.00000
  O17 O 0.61412 0.82433 0.11920 1.00000
  O18 O 0.61412 0.32434 0.61919 1.00000
  O19 O 0.38588 0.17564 0.88082 1.00000
  O20 O 0.38587 0.67566 0.38080 1.00000
  O21 O 0.62199 0.19425 0.39291 1.00000
  O22 O 0.62203 0.69429 0.89290 1.00000
  O23 O 0.37796 0.80573 0.60710 1.00000
  O24 O 0.37801 0.30574 0.10710 1.00000
  O25 O 0.22608 0.96466 0.46172 1.00000
  O26 O 0.22611 0.46462 0.96172 1.00000
  O27 O 0.77392 0.03537 0.53828 1.00000
  O28 O 0.77392 0.53537 0.03829 1.00000
  O29 O 0.76478 0.02455 0.28020 1.00000
  O30 O 0.76476 0.52454 0.78020 1.00000
  O31 O 0.23522 0.97546 0.71979 1.00000
  O32 O 0.23523 0.47546 0.21979 1.00000
  O33 O 0.18473 0.22551 0.68934 1.00000
  O34 O 0.18469 0.72551 0.18932 1.00000
  O35 O 0.81530 0.77448 0.31066 1.00000
  O36 O 0.81528 0.27449 0.81067 1.00000

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