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ZrCu2F8

Alexandria ALEX

Alex-ID: agm005996733 · 空间群: P-3m1 (#164)

基础信息

化学式
ZrCu2F8
Alex-ID
agm005996733
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
147.66
ų
晶胞参数 a
3.9849
Å
晶胞参数 b
6.5429
Å
晶胞参数 c
6.5411
Å
α 角
120.02
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCu2F8
Cu
2.00 · 18.2%
Zr
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1503
eV/atom
形成能
-2.6589
eV/atom
校正后总能量
-57.4799
eV
原始总能量
-57.4799
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
11.3881
总磁矩
1.9370
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

CuF2 ZrF4

计算时间

2023-10-15 12:33:38.023429

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: agm005996733).

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 agm005996733
data_agm005996733
_cell_length_a     3.98492
_cell_length_b     6.54289
_cell_length_c     6.54107
_cell_angle_alpha  120.02387
_cell_angle_beta   89.99570
_cell_angle_gamma  90.00236
_cell_volume       147.66040
_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
  Cu1 Cu 0.26125 0.33336 0.66674 1.00000
  Cu2 Cu 0.73875 0.66664 0.33323 1.00000
  Zr1 Zr 1.00000 1.00000 0.99999 1.00000
  F1 F 0.23928 0.66665 0.33315 1.00000
  F2 F 0.76072 0.33335 0.66682 1.00000
  F3 F 0.74270 0.84347 0.15530 1.00000
  F4 F 0.25734 0.15533 0.31194 1.00000
  F5 F 0.25733 0.68812 0.84328 1.00000
  F6 F 0.25730 0.15654 0.84468 1.00000
  F7 F 0.74266 0.84466 0.68805 1.00000
  F8 F 0.74267 0.31188 0.15672 1.00000
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