MnCoAg2F7

Alexandria ALEX

Alex-ID: agm021782276 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

MnCoAg2F7

Alex-ID

agm021782276

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

307.80

Å³

晶胞参数 a

7.5428

晶胞参数 b

7.5199

晶胞参数 c

7.5251

α 角

91.52

β 角

118.69

γ 角

119.09

组成

元素组成（原子分数）

组成信息

化学式

MnCoAg2F7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0689

eV/atom

形成能

-2.0625

eV/atom

校正后总能量

-109.2543

原始总能量

-102.1446

电子结构

间接带隙

0.3356

直接带隙

0.4336

费米能级态密度

-0.1486

总磁矩

12.1348

μB

其他信息

原型 ID

ABC2D7_14_spg74

分解产物

MnAg2F5 CoF2

计算时间

2025-01-22 12:42:36

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: agm021782276).

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 agm021782276
data_agm021782276
_cell_length_a     7.54284
_cell_length_b     7.51994
_cell_length_c     7.52515
_cell_angle_alpha  91.52439
_cell_angle_beta   118.69492
_cell_angle_gamma  119.08737
_cell_volume       307.79753
_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 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.27472 0.40588 0.67731 1.00000
  F2 F 0.26935 0.09363 0.36960 1.00000
  F3 F 0.38068 0.17800 0.95931 1.00000
  F4 F 0.77585 0.31572 0.69907 1.00000
  F5 F 0.38008 0.92283 0.70306 1.00000
  F6 F 0.77414 0.57372 0.95701 1.00000
  F7 F 0.22586 0.42628 0.04299 1.00000
  F8 F 0.61992 0.07717 0.29694 1.00000
  F9 F 0.22415 0.68428 0.30093 1.00000
  F10 F 0.61932 0.82200 0.04069 1.00000
  F11 F 0.14899 0.73850 0.91355 1.00000
  F12 F 0.72528 0.59412 0.32269 1.00000
  F13 F 0.73065 0.90637 0.63040 1.00000
  F14 F 0.85101 0.26150 0.08645 1.00000

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