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KScVF6

Alexandria ALEX

Alex-ID: agm005072213 · 空间群: Imma (#74)

基础信息

化学式
KScVF6
Alex-ID
agm005072213
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
316.94
ų
晶胞参数 a
7.4954
Å
晶胞参数 b
7.7830
Å
晶胞参数 c
7.6620
Å
α 角
120.52
°
β 角
119.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KScVF6
K
2.00 · 11.1%
Sc
2.00 · 11.1%
V
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0410
eV/atom
形成能
-3.5799
eV/atom
校正后总能量
-114.5900
eV
原始总能量
-111.2260
eV

电子结构

间接带隙
1.6353
eV
直接带隙
1.6931
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

KScF4 VF2

计算时间

2022-08-07 04:24:49.008630

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: agm005072213).

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 agm005072213
data_agm005072213
_cell_length_a     7.49540
_cell_length_b     7.78300
_cell_length_c     7.66203
_cell_angle_alpha  120.52369
_cell_angle_beta   119.28319
_cell_angle_gamma  90.00000
_cell_volume       316.94396
_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 0.92236 0.67236 0.84472 1.00000
  K2 K 0.07764 0.32764 0.15528 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.44000 0.69000 0.88000 1.00000
  F2 F 0.83454 0.08454 0.66908 1.00000
  F3 F 0.81801 0.07176 0.24387 1.00000
  F4 F 0.42586 0.67211 0.24387 1.00000
  F5 F 0.42586 0.07176 0.24387 1.00000
  F6 F 0.81801 0.67211 0.24387 1.00000
  F7 F 0.56000 0.31000 0.12000 1.00000
  F8 F 0.16546 0.91546 0.33092 1.00000
  F9 F 0.18199 0.92824 0.75613 1.00000
  F10 F 0.57414 0.32789 0.75613 1.00000
  F11 F 0.57414 0.92824 0.75613 1.00000
  F12 F 0.18199 0.32789 0.75613 1.00000
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