HfNb3Cl7O2
Alexandria ALEXAlex-ID: agm019978632 · 空间群: C2/c (#15)
基础信息
化学式
HfNb3Cl7O2
Alex-ID
agm019978632
元素数
4
位点数
52
空间群
C2/c (#15)
晶系
monoclinic
体积
1,278.83
ų
晶胞参数 a
10.0095
Å
晶胞参数 b
10.0095
Å
晶胞参数 c
13.0699
Å
α 角
87.11
°
β 角
92.89
°
γ 角
78.44
°
组成
元素组成（原子分数）
组成信息
化学式
HfNb3Cl7O2
Hf
4.00 · 7.7%
Nb
12.00 · 23.1%
Cl
28.00 · 53.8%
O
8.00 · 15.4%
能量与稳定性
凸包上方能量
0.0579
eV/atom
形成能
-2.1591
eV/atom
校正后总能量
-347.6950
eV
原始总能量
-342.0766
eV
电子结构
间接带隙
0.1227
eV
直接带隙
0.1227
eV
费米能级态密度
13.2297
总磁矩
0.0001
μB
其他信息
原型 ID
AB2C3D7_16_spg15
分解产物
Nb3Cl7 HfO2
计算时间
2025-01-28 15:40:43
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: agm019978632).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm019978632
data_agm019978632
_cell_length_a 10.00952
_cell_length_b 10.00952
_cell_length_c 13.06986
_cell_angle_alpha 87.10911
_cell_angle_beta 92.89089
_cell_angle_gamma 78.44115
_cell_volume 1278.83167
_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
Hf1 Hf 0.11189 0.11189 0.25000 1.00000
Hf2 Hf 0.00000 0.00000 0.00000 1.00000
Hf3 Hf 0.88811 0.88811 0.75000 1.00000
Hf4 Hf 0.00000 0.00000 0.50000 1.00000
Nb1 Nb 0.44256 0.16879 0.39632 1.00000
Nb2 Nb 0.09484 0.36294 0.89675 1.00000
Nb3 Nb 0.34869 0.92404 0.44102 1.00000
Nb4 Nb 0.83121 0.55744 0.89632 1.00000
Nb5 Nb 0.07596 0.65131 0.94102 1.00000
Nb6 Nb 0.92404 0.34869 0.05898 1.00000
Nb7 Nb 0.55744 0.83121 0.60368 1.00000
Nb8 Nb 0.90516 0.63706 0.10325 1.00000
Nb9 Nb 0.16879 0.44256 0.10368 1.00000
Nb10 Nb 0.63706 0.90516 0.39675 1.00000
Nb11 Nb 0.65131 0.07596 0.55898 1.00000
Nb12 Nb 0.36294 0.09484 0.60325 1.00000
Cl1 Cl 0.31360 0.27749 0.99852 1.00000
Cl2 Cl 0.62898 0.62898 0.75000 1.00000
Cl3 Cl 0.41558 0.91571 0.74355 1.00000
Cl4 Cl 0.62023 0.29616 0.45523 1.00000
Cl5 Cl 0.12828 0.89700 0.85275 1.00000
Cl6 Cl 0.29616 0.62023 0.04477 1.00000
Cl7 Cl 0.53239 0.20864 0.69454 1.00000
Cl8 Cl 0.37102 0.37102 0.25000 1.00000
Cl9 Cl 0.20864 0.53239 0.80546 1.00000
Cl10 Cl 0.95856 0.21526 0.38449 1.00000
Cl11 Cl 0.37977 0.70384 0.54477 1.00000
Cl12 Cl 0.79136 0.46761 0.19454 1.00000
Cl13 Cl 0.19986 0.19986 0.75000 1.00000
Cl14 Cl 0.21526 0.95856 0.11551 1.00000
Cl15 Cl 0.27749 0.31360 0.50148 1.00000
Cl16 Cl 0.10300 0.87172 0.35275 1.00000
Cl17 Cl 0.04144 0.78474 0.61551 1.00000
Cl18 Cl 0.72251 0.68640 0.49852 1.00000
Cl19 Cl 0.91571 0.41558 0.75645 1.00000
Cl20 Cl 0.58442 0.08429 0.25645 1.00000
Cl21 Cl 0.08429 0.58442 0.24355 1.00000
Cl22 Cl 0.89700 0.12828 0.64725 1.00000
Cl23 Cl 0.46761 0.79136 0.30546 1.00000
Cl24 Cl 0.87172 0.10300 0.14725 1.00000
Cl25 Cl 0.70384 0.37977 0.95523 1.00000
Cl26 Cl 0.78474 0.04144 0.88449 1.00000
Cl27 Cl 0.68640 0.72251 0.00148 1.00000
Cl28 Cl 0.80014 0.80014 0.25000 1.00000
O1 O 0.80470 0.98011 0.46350 1.00000
O2 O 0.01989 0.19530 0.96350 1.00000
O3 O 0.90707 0.71985 0.83176 1.00000
O4 O 0.71985 0.90707 0.66824 1.00000
O5 O 0.28015 0.09293 0.33176 1.00000
O6 O 0.98011 0.80470 0.03650 1.00000
O7 O 0.09293 0.28015 0.16824 1.00000
O8 O 0.19530 0.01989 0.53650 1.00000
