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NaCd2GaF8

Alexandria ALEX

Alex-ID: agm004909486 · 空间群: Cmmm (#65)

基础信息

化学式
NaCd2GaF8
Alex-ID
agm004909486
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
174.71
ų
晶胞参数 a
5.0170
Å
晶胞参数 b
5.0378
Å
晶胞参数 c
6.9126
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.20
°

组成

元素组成(原子分数)
组成信息
化学式
NaCd2GaF8
Na
1.00 · 8.3%
Cd
2.00 · 16.7%
Ga
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-2.7492
eV/atom
校正后总能量
-50.5501
eV
原始总能量
-50.5501
eV

电子结构

间接带隙
3.7198
eV
直接带隙
3.7286
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

NaCdGaF6 CdF2

计算时间

2022-12-22 21:33:34.245402

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: agm004909486).

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 agm004909486
data_agm004909486
_cell_length_a     5.01697
_cell_length_b     5.03781
_cell_length_c     6.91263
_cell_angle_alpha  89.99818
_cell_angle_beta   89.99978
_cell_angle_gamma  90.20141
_cell_volume       174.71231
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.49997 0.49997 0.75131 1.00000
  Cd2 Cd 0.50003 0.50003 0.24869 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18287 0.81784 0.20272 1.00000
  F2 F 0.71953 0.71968 0.99998 1.00000
  F3 F 0.81709 0.18212 0.20271 1.00000
  F4 F 0.81713 0.18216 0.79728 1.00000
  F5 F 0.28047 0.28032 0.00002 1.00000
  F6 F 0.18291 0.81788 0.79729 1.00000
  F7 F 0.69276 0.69223 0.50002 1.00000
  F8 F 0.30724 0.30777 0.49998 1.00000
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