MnSb2Se2(OF3)4

Alexandria ALEX

Alex-ID: agm010768906 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnSb2Se2(OF3)4

Alex-ID

agm010768906

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

383.84

Å³

晶胞参数 a

5.6551

晶胞参数 b

8.6396

晶胞参数 c

9.1303

α 角

117.38

β 角

102.82

γ 角

78.57

组成

元素组成（原子分数）

组成信息

化学式

MnSb2Se2(OF3)4

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0176

eV/atom

形成能

-2.2860

eV/atom

校正后总能量

-109.2808

原始总能量

-104.7908

电子结构

间接带隙

2.6033

直接带隙

2.6209

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D4E12_74_spg2

分解产物

MnSb2Se2(OF3)4

计算时间

2024-05-05 04:14:29.334275

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: agm010768906).

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 agm010768906
data_agm010768906
_cell_length_a     5.65506
_cell_length_b     8.63956
_cell_length_c     9.13033
_cell_angle_alpha  117.38053
_cell_angle_beta   102.82138
_cell_angle_gamma  78.56811
_cell_volume       383.84343
_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 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.04849 0.63731 0.31055 1.00000
  Sb2 Sb 0.95151 0.36269 0.68945 1.00000
  Se1 Se 0.64021 0.00704 0.14781 1.00000
  Se2 Se 0.35979 0.99296 0.85219 1.00000
  O1 O 0.54649 0.99655 0.73798 1.00000
  O2 O 0.45351 0.00345 0.26202 1.00000
  O3 O 0.54191 0.84030 0.93715 1.00000
  O4 O 0.45809 0.15970 0.06285 1.00000
  F1 F 0.88517 0.71508 0.14278 1.00000
  F2 F 0.11483 0.28492 0.85722 1.00000
  F3 F 0.23598 0.23652 0.57459 1.00000
  F4 F 0.76402 0.76348 0.42541 1.00000
  F5 F 0.90788 0.42382 0.20210 1.00000
  F6 F 0.09212 0.57618 0.79790 1.00000
  F7 F 0.80004 0.39288 0.49508 1.00000
  F8 F 0.19996 0.60712 0.50492 1.00000
  F9 F 0.18042 0.86769 0.42424 1.00000
  F10 F 0.81958 0.13231 0.57576 1.00000
  F11 F 0.66904 0.45398 0.79391 1.00000
  F12 F 0.33096 0.54602 0.20609 1.00000

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