MgP2S2(OF3)4

Alexandria ALEX

Alex-ID: agm010759841 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

MgP2S2(OF3)4

Alex-ID

agm010759841

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

622.50

Å³

晶胞参数 a

8.9469

晶胞参数 b

8.9633

晶胞参数 c

9.7593

α 角

106.65

β 角

106.59

γ 角

112.14

组成

元素组成（原子分数）

组成信息

化学式

MgP2S2(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

0.0090

eV/atom

形成能

-2.7207

eV/atom

校正后总能量

-229.3680

原始总能量

-221.0959

电子结构

间接带隙

3.5004

直接带隙

3.5004

费米能级态密度

0.0000

总磁矩

0.0953

μB

其他信息

原型 ID

AB2C2D4E12_0_spg43

分解产物

SO2 PF5 MgF2

计算时间

2025-03-27 16:07:52

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: agm010759841).

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 agm010759841
data_agm010759841
_cell_length_a     8.94687
_cell_length_b     8.96330
_cell_length_c     9.75934
_cell_angle_alpha  106.65081
_cell_angle_beta   106.59255
_cell_angle_gamma  112.13967
_cell_volume       622.50194
_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
  Mg1 Mg 0.76449 0.26393 0.50020 1.00000
  Mg2 Mg 0.51445 0.51411 0.00048 1.00000
  P1 P 0.03900 0.34183 0.89619 1.00000
  P2 P 0.44647 0.14390 0.10393 1.00000
  P3 P 0.59187 0.78951 0.39605 1.00000
  P4 P 0.39364 0.19659 0.60399 1.00000
  S1 S 0.03181 0.24082 0.30364 1.00000
  S2 S 0.93807 0.72728 0.69524 1.00000
  S3 S 0.49227 0.78176 0.80447 1.00000
  S4 S 0.97829 0.68784 0.19616 1.00000
  O1 O 0.95410 0.29293 0.40916 1.00000
  O2 O 0.88529 0.54416 0.59061 1.00000
  O3 O 0.54324 0.70309 0.90922 1.00000
  O4 O 0.79516 0.63498 0.09073 1.00000
  O5 O 0.93895 0.05363 0.19292 1.00000
  O6 O 0.86054 0.74565 0.80524 1.00000
  O7 O 0.30486 0.69049 0.69407 1.00000
  O8 O 0.99586 0.61147 0.30696 1.00000
  F1 F 0.95178 0.29210 0.69796 1.00000
  F2 F 0.59504 0.25346 0.30207 1.00000
  F3 F 0.54255 0.70168 0.19792 1.00000
  F4 F 0.50393 0.34496 0.80218 1.00000
  F5 F 0.24468 0.41041 0.89364 1.00000
  F6 F 0.52012 0.35244 0.10756 1.00000
  F7 F 0.66070 0.99455 0.39289 1.00000
  F8 F 0.60222 0.26939 0.60704 1.00000
  F9 F 0.84317 0.27927 0.89027 1.00000
  F10 F 0.38754 0.95372 0.10890 1.00000
  F11 F 0.52910 0.59422 0.39062 1.00000
  F12 F 0.20342 0.13846 0.60948 1.00000
  F13 F 0.01150 0.14413 0.84567 1.00000
  F14 F 0.29985 0.16870 0.15484 1.00000
  F15 F 0.39381 0.76203 0.34497 1.00000
  F16 F 0.41791 0.04988 0.65449 1.00000
  F17 F 0.07566 0.54433 0.93373 1.00000
  F18 F 0.61108 0.14128 0.06603 1.00000
  F19 F 0.79479 0.82607 0.43406 1.00000
  F20 F 0.39154 0.36116 0.56636 1.00000
  F21 F 0.13479 0.39683 0.08341 1.00000
  F22 F 0.31429 0.05378 0.91683 1.00000
  F23 F 0.64647 0.88577 0.58309 1.00000
  F24 F 0.30280 0.06453 0.41676 1.00000

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