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Cs2HfNbO6

Alexandria ALEX

Alex-ID: agm004965862 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs2HfNbO6
Alex-ID
agm004965862
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
336.66
ų
晶胞参数 a
6.2473
Å
晶胞参数 b
6.2473
Å
晶胞参数 c
10.5933
Å
α 角
72.85
°
β 角
72.85
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2HfNbO6
Cs
4.00 · 20.0%
Hf
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
-2.7579
eV/atom
校正后总能量
-158.1276
eV
原始总能量
-149.7001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.7762
总磁矩
2.1193
μB

其他信息

原型 ID

ABC2D6_796_spg166

分解产物

Cs8Nb6O19 Cs4Nb2O7 CsO3 HfO2

计算时间

2022-07-30 21:51:59.231645

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: agm004965862).

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 agm004965862
data_agm004965862
_cell_length_a     6.24727
_cell_length_b     6.24727
_cell_length_c     10.59331
_cell_angle_alpha  72.85032
_cell_angle_beta   72.85032
_cell_angle_gamma  60.00000
_cell_volume       336.65625
_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
  Cs1 Cs 0.86930 0.86930 0.39210 1.00000
  Cs2 Cs 0.13070 0.13070 0.60790 1.00000
  Cs3 Cs 0.71893 0.71893 0.84322 1.00000
  Cs4 Cs 0.28107 0.28107 0.15678 1.00000
  Hf1 Hf 0.59913 0.59913 0.20261 1.00000
  Hf2 Hf 0.40087 0.40087 0.79739 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.82064 0.40748 0.36440 1.00000
  O2 O 0.40748 0.82064 0.36440 1.00000
  O3 O 0.40748 0.40748 0.36440 1.00000
  O4 O 0.17936 0.59252 0.63560 1.00000
  O5 O 0.59252 0.17936 0.63560 1.00000
  O6 O 0.59252 0.59252 0.63560 1.00000
  O7 O 0.71673 0.19810 0.88707 1.00000
  O8 O 0.19810 0.71673 0.88707 1.00000
  O9 O 0.19810 0.19810 0.88707 1.00000
  O10 O 0.28327 0.80190 0.11293 1.00000
  O11 O 0.80190 0.28327 0.11293 1.00000
  O12 O 0.80190 0.80190 0.11293 1.00000
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