Mn3F10

Alexandria ALEX

Alex-ID: agm005241535 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn3F10

Alex-ID

agm005241535

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

405.06

Å³

晶胞参数 a

6.3184

晶胞参数 b

7.6630

晶胞参数 c

9.6403

α 角

111.52

β 角

108.66

γ 角

92.10

组成

元素组成（原子分数）

组成信息

化学式

Mn3F10

6.00 · 23.1%

20.00 · 76.9%

能量与稳定性

凸包上方能量

0.0776

eV/atom

形成能

-2.5601

eV/atom

校正后总能量

-149.9916

原始总能量

-139.9065

电子结构

间接带隙

0.1950

直接带隙

0.2840

费米能级态密度

0.5340

总磁矩

22.0000

μB

其他信息

原型 ID

A3B10_6_spg2

分解产物

Mn3F10

计算时间

2023-05-10 13:46:13.135435

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: agm005241535).

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 agm005241535
data_agm005241535
_cell_length_a     6.31835
_cell_length_b     7.66297
_cell_length_c     9.64026
_cell_angle_alpha  111.51677
_cell_angle_beta   108.66343
_cell_angle_gamma  92.10268
_cell_volume       405.06013
_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 0.93188 0.51412 0.83714 1.00000
  Mn2 Mn 0.80660 0.97198 0.61804 1.00000
  Mn3 Mn 0.25461 0.98412 0.99381 1.00000
  Mn4 Mn 0.19340 0.02802 0.38196 1.00000
  Mn5 Mn 0.06812 0.48588 0.16286 1.00000
  Mn6 Mn 0.74539 0.01588 0.00619 1.00000
  F1 F 0.33170 0.02218 0.20798 1.00000
  F2 F 0.33053 0.47364 0.28816 1.00000
  F3 F 0.99058 0.79412 0.95150 1.00000
  F4 F 0.88963 0.25163 0.74312 1.00000
  F5 F 0.48931 0.17695 0.03917 1.00000
  F6 F 0.74828 0.72285 0.52199 1.00000
  F7 F 0.90180 0.45675 0.26946 1.00000
  F8 F 0.11548 0.96587 0.78595 1.00000
  F9 F 0.19696 0.50750 0.00907 1.00000
  F10 F 0.00000 0.00000 0.50000 1.00000
  F11 F 0.88452 0.03413 0.21405 1.00000
  F12 F 0.09820 0.54325 0.73054 1.00000
  F13 F 0.25172 0.27715 0.47801 1.00000
  F14 F 0.51069 0.82305 0.96083 1.00000
  F15 F 0.11037 0.74837 0.25688 1.00000
  F16 F 0.00942 0.20588 0.04850 1.00000
  F17 F 0.66947 0.52636 0.71184 1.00000
  F18 F 0.50000 0.00000 0.50000 1.00000
  F19 F 0.80304 0.49250 0.99093 1.00000
  F20 F 0.66830 0.97782 0.79202 1.00000

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