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Cr3WF12

Alexandria ALEX

Alex-ID: agm087689700 · 空间群: P-1 (#2)

基础信息

化学式
Cr3WF12
Alex-ID
agm087689700
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
213.59
ų
晶胞参数 a
5.1755
Å
晶胞参数 b
5.4961
Å
晶胞参数 c
7.5357
Å
α 角
94.84
°
β 角
90.31
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3WF12
Cr
3.00 · 18.8%
W
1.00 · 6.3%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-2.9199
eV/atom
校正后总能量
-105.5879
eV
原始总能量
-95.1979
eV

电子结构

间接带隙
1.2940
eV
直接带隙
1.2950
eV
费米能级态密度
-0.0008
总磁矩
12.0000
μB

其他信息

原型 ID

AB3C12_6_spg1

分解产物

CrF3 CrWF6

计算时间

2025-03-15 02:52:28

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: agm087689700).

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 agm087689700
data_agm087689700
_cell_length_a     5.17552
_cell_length_b     5.49611
_cell_length_c     7.53568
_cell_angle_alpha  94.84041
_cell_angle_beta   90.31369
_cell_angle_gamma  90.01349
_cell_volume       213.58655
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.79168 0.29382 0.55908 1.00000
  F2 F 0.33929 0.81366 0.06440 1.00000
  F3 F 0.66071 0.18634 0.93560 1.00000
  F4 F 0.20832 0.70618 0.44092 1.00000
  F5 F 0.81564 0.66200 0.93772 1.00000
  F6 F 0.71101 0.79207 0.56226 1.00000
  F7 F 0.28899 0.20793 0.43774 1.00000
  F8 F 0.18436 0.33800 0.06228 1.00000
  F9 F 0.38580 0.51019 0.74962 1.00000
  F10 F 0.13610 0.01205 0.73931 1.00000
  F11 F 0.86390 0.98795 0.26069 1.00000
  F12 F 0.61420 0.48981 0.25038 1.00000
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