MnP2S2(OF3)4

Alexandria ALEX

Alex-ID: agm010765148 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

MnP2S2(OF3)4

Alex-ID

agm010765148

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

642.62

Å³

晶胞参数 a

8.9834

晶胞参数 b

8.9881

晶胞参数 c

10.0387

α 角

104.79

β 角

104.78

γ 角

115.48

组成

元素组成（原子分数）

组成信息

化学式

MnP2S2(OF3)4

2.00 · 4.8%

4.00 · 9.5%

8.00 · 19.0%

24.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6085

eV/atom

校正后总能量

-239.8059

原始总能量

-228.1721

电子结构

间接带隙

2.9925

直接带隙

3.0004

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C2D4E12_0_spg43

分解产物

MnP2S2(OF3)4

计算时间

2025-02-18 12:00:49

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: agm010765148).

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 agm010765148
data_agm010765148
_cell_length_a     8.98341
_cell_length_b     8.98814
_cell_length_c     10.03871
_cell_angle_alpha  104.79105
_cell_angle_beta   104.78478
_cell_angle_gamma  115.48280
_cell_volume       642.62100
_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 0.77655 0.27651 0.50011 1.00000
  Mn2 Mn 0.52677 0.52639 0.00027 1.00000
  P1 P 0.02666 0.33437 0.88896 1.00000
  P2 P 0.44563 0.13746 0.11107 1.00000
  P3 P 0.58480 0.77686 0.38885 1.00000
  P4 P 0.38739 0.19613 0.61100 1.00000
  S1 S 0.05521 0.25432 0.31088 1.00000
  S2 S 0.94340 0.74439 0.68899 1.00000
  S3 S 0.50480 0.80518 0.81108 1.00000
  S4 S 0.99479 0.69337 0.18931 1.00000
  O1 O 0.98532 0.31883 0.41462 1.00000
  O2 O 0.90436 0.57066 0.58560 1.00000
  O3 O 0.56892 0.73485 0.91455 1.00000
  O4 O 0.82118 0.65467 0.08586 1.00000
  O5 O 0.94557 0.06472 0.20942 1.00000
  O6 O 0.85490 0.73639 0.79016 1.00000
  O7 O 0.31499 0.69631 0.70997 1.00000
  O8 O 0.98636 0.60446 0.29014 1.00000
  F1 F 0.95320 0.28688 0.70029 1.00000
  F2 F 0.58642 0.25266 0.29986 1.00000
  F3 F 0.53665 0.70307 0.20007 1.00000
  F4 F 0.50297 0.33677 0.79981 1.00000
  F5 F 0.23991 0.42001 0.89408 1.00000
  F6 F 0.52696 0.34559 0.10602 1.00000
  F7 F 0.66991 0.98982 0.39364 1.00000
  F8 F 0.59552 0.27534 0.60603 1.00000
  F9 F 0.82298 0.25429 0.87508 1.00000
  F10 F 0.37873 0.94774 0.12493 1.00000
  F11 F 0.50517 0.57343 0.37524 1.00000
  F12 F 0.19765 0.13121 0.62475 1.00000
  F13 F 0.00589 0.14025 0.84816 1.00000
  F14 F 0.29212 0.15789 0.15132 1.00000
  F15 F 0.39047 0.75582 0.34843 1.00000
  F16 F 0.40572 0.04179 0.65121 1.00000
  F17 F 0.05759 0.53418 0.91979 1.00000
  F18 F 0.61481 0.13715 0.08076 1.00000
  F19 F 0.78475 0.80805 0.41927 1.00000
  F20 F 0.38916 0.36597 0.58073 1.00000
  F21 F 0.11105 0.38876 0.06878 1.00000
  F22 F 0.32059 0.04201 0.93114 1.00000
  F23 F 0.63972 0.86150 0.56874 1.00000
  F24 F 0.29155 0.07106 0.43103 1.00000

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