KMoF5

Alexandria ALEX

Alex-ID: agm077878076 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KMoF5

Alex-ID

agm077878076

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

504.53

Å³

晶胞参数 a

7.9262

晶胞参数 b

7.9770

晶胞参数 c

8.1312

α 角

84.50

β 角

81.83

γ 角

84.17

组成

元素组成（原子分数）

组成信息

化学式

KMoF5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0539

eV/atom

形成能

-2.9420

eV/atom

校正后总能量

-158.5203

原始总能量

-144.3963

电子结构

间接带隙

1.6027

直接带隙

1.6074

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC5_2310_spg1

分解产物

KMoF5

计算时间

2025-01-09 11:25:36

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: agm077878076).

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 agm077878076
data_agm077878076
_cell_length_a     7.92621
_cell_length_b     7.97702
_cell_length_c     8.13124
_cell_angle_alpha  84.49579
_cell_angle_beta   81.82625
_cell_angle_gamma  84.17083
_cell_volume       504.52826
_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
  K1 K 0.17441 0.30009 0.66975 1.00000
  K2 K 0.92269 0.26008 0.19646 1.00000
  K3 K 0.40754 0.76786 0.84216 1.00000
  K4 K 0.53435 0.67162 0.30183 1.00000
  Mo1 Mo 0.95666 0.83560 0.67553 1.00000
  Mo2 Mo 0.01843 0.70624 0.28551 1.00000
  Mo3 Mo 0.65179 0.26721 0.68013 1.00000
  Mo4 Mo 0.42656 0.17152 0.14127 1.00000
  F1 F 0.47077 0.45968 0.72123 1.00000
  F2 F 0.48230 0.40381 0.15834 1.00000
  F3 F 0.75638 0.79574 0.83432 1.00000
  F4 F 0.05564 0.48915 0.41386 1.00000
  F5 F 0.07376 0.62227 0.75501 1.00000
  F6 F 0.85651 0.60440 0.16498 1.00000
  F7 F 0.83175 0.37117 0.76243 1.00000
  F8 F 0.24624 0.17880 0.34066 1.00000
  F9 F 0.20961 0.65528 0.11844 1.00000
  F10 F 0.95505 0.93197 0.19143 1.00000
  F11 F 0.68822 0.37253 0.45353 1.00000
  F12 F 0.48214 0.11161 0.65490 1.00000
  F13 F 0.24194 0.24069 0.00068 1.00000
  F14 F 0.61741 0.16173 0.92403 1.00000
  F15 F 0.82804 0.75397 0.49226 1.00000
  F16 F 0.14520 0.81580 0.46342 1.00000
  F17 F 0.10702 0.96420 0.77249 1.00000
  F18 F 0.61161 0.08311 0.27055 1.00000
  F19 F 0.84838 0.07466 0.59927 1.00000
  F20 F 0.39961 0.92921 0.11555 1.00000

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