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CaMn6(OF2)4

Alexandria ALEX

Alex-ID: agm005283310 · 空间群: P1 (#1)

基础信息

化学式
CaMn6(OF2)4
Alex-ID
agm005283310
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
264.62
ų
晶胞参数 a
5.7092
Å
晶胞参数 b
6.0824
Å
晶胞参数 c
8.1688
Å
α 角
100.60
°
β 角
101.27
°
γ 角
101.94
°

组成

元素组成(原子分数)
组成信息
化学式
CaMn6(OF2)4
Ca
1.00 · 5.3%
Mn
6.00 · 31.6%
O
4.00 · 21.1%
F
8.00 · 42.1%

能量与稳定性

凸包上方能量
0.2498
eV/atom
形成能
-2.5849
eV/atom
校正后总能量
-137.3301
eV
原始总能量
-124.4359
eV

电子结构

间接带隙
0.7097
eV
直接带隙
0.7699
eV
费米能级态密度
-0.1923
总磁矩
13.9999
μB

其他信息

原型 ID

AB4C6D8_25_spg1

分解产物

CaF2 Mn3O4 MnF2

计算时间

2023-05-08 02:44:15.659976

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: agm005283310).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005283310
data_agm005283310
_cell_length_a     5.70921
_cell_length_b     6.08235
_cell_length_c     8.16881
_cell_angle_alpha  100.60360
_cell_angle_beta   101.27393
_cell_angle_gamma  101.94210
_cell_volume       264.61822
_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
  Ca1 Ca 0.77116 0.76375 0.48601 1.00000
  Mn1 Mn 0.63963 0.44514 0.04818 1.00000
  Mn2 Mn 0.37872 0.99455 0.63715 1.00000
  Mn3 Mn 0.45357 0.17608 0.29743 1.00000
  Mn4 Mn 0.97364 0.33810 0.72458 1.00000
  Mn5 Mn 0.21848 0.65377 0.15212 1.00000
  Mn6 Mn 0.82570 0.89095 0.94163 1.00000
  O1 O 0.74490 0.00933 0.73153 1.00000
  O2 O 0.88898 0.53825 0.93359 1.00000
  O3 O 0.44090 0.91051 0.38101 1.00000
  O4 O 0.44372 0.43987 0.21090 1.00000
  F1 F 0.65086 0.37483 0.52080 1.00000
  F2 F 0.91003 0.64374 0.25758 1.00000
  F3 F 0.72986 0.17083 0.12121 1.00000
  F4 F 0.07275 0.11715 0.52054 1.00000
  F5 F 0.50289 0.71017 0.99856 1.00000
  F6 F 0.12097 0.68688 0.64890 1.00000
  F7 F 0.18418 0.99834 0.10133 1.00000
  F8 F 0.35463 0.26276 0.84526 1.00000
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