Zr(FeGe)6
Alexandria ALEXAlex-ID: agm024177130 · 空间群: Cmcm (#63)
基础信息
化学式
Zr(FeGe)6
Alex-ID
agm024177130
元素数
3
位点数
52
空间群
Cmcm (#63)
晶系
orthorhombic
体积
721.61
ų
晶胞参数 a
17.9787
Å
晶胞参数 b
17.9787
Å
晶胞参数 c
5.0615
Å
α 角
90.00
°
β 角
90.00
°
γ 角
153.83
°
组成
元素组成（原子分数）
组成信息
化学式
Zr(FeGe)6
Zr
4.00 · 7.7%
Fe
24.00 · 46.2%
Ge
24.00 · 46.2%
能量与稳定性
凸包上方能量
0.0037
eV/atom
形成能
-0.2526
eV/atom
校正后总能量
-361.2490
eV
原始总能量
-361.2490
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
42.8374
总磁矩
47.9661
μB
其他信息
原型 ID
AB6C6_18_spg63
分解产物
Zr(FeGe)6
计算时间
2024-08-26 02:03:39.530546
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: agm024177130).
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 agm024177130
data_agm024177130
_cell_length_a 17.97867
_cell_length_b 17.97867
_cell_length_c 5.06146
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 153.82775
_cell_volume 721.60577
_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
Zr1 Zr 0.68892 0.31108 0.75000 1.00000
Zr2 Zr 0.31108 0.68892 0.25000 1.00000
Zr3 Zr 0.43727 0.56273 0.75000 1.00000
Zr4 Zr 0.56273 0.43727 0.25000 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
Fe3 Fe 0.50000 0.00000 0.00000 1.00000
Fe4 Fe 0.00000 0.50000 0.00000 1.00000
Fe5 Fe 0.74879 0.74879 0.50000 1.00000
Fe6 Fe 0.74879 0.74879 0.00000 1.00000
Fe7 Fe 0.25121 0.25121 0.50000 1.00000
Fe8 Fe 0.25121 0.25121 0.00000 1.00000
Fe9 Fe 0.56348 0.93854 0.75000 1.00000
Fe10 Fe 0.93854 0.56348 0.25000 1.00000
Fe11 Fe 0.43652 0.06146 0.25000 1.00000
Fe12 Fe 0.06146 0.43652 0.75000 1.00000
Fe13 Fe 0.31395 0.18882 0.75000 1.00000
Fe14 Fe 0.18882 0.31395 0.25000 1.00000
Fe15 Fe 0.68605 0.81118 0.25000 1.00000
Fe16 Fe 0.81118 0.68605 0.75000 1.00000
Fe17 Fe 0.62344 0.87351 0.49978 1.00000
Fe18 Fe 0.87351 0.62344 0.50022 1.00000
Fe19 Fe 0.62344 0.87351 0.00022 1.00000
Fe20 Fe 0.87351 0.62344 0.99978 1.00000
Fe21 Fe 0.37656 0.12649 0.50022 1.00000
Fe22 Fe 0.12649 0.37656 0.49978 1.00000
Fe23 Fe 0.37656 0.12649 0.99978 1.00000
Fe24 Fe 0.12649 0.37656 0.00022 1.00000
Ge1 Ge 0.27102 0.72898 0.75000 1.00000
Ge2 Ge 0.72898 0.27102 0.25000 1.00000
Ge3 Ge 0.77181 0.22819 0.75000 1.00000
Ge4 Ge 0.22819 0.77181 0.25000 1.00000
Ge5 Ge 0.35345 0.64655 0.75000 1.00000
Ge6 Ge 0.64655 0.35345 0.25000 1.00000
Ge7 Ge 0.85509 0.14491 0.75000 1.00000
Ge8 Ge 0.14491 0.85509 0.25000 1.00000
Ge9 Ge 0.60448 0.39552 0.75000 1.00000
Ge10 Ge 0.39552 0.60448 0.25000 1.00000
Ge11 Ge 0.10380 0.89620 0.75000 1.00000
Ge12 Ge 0.89620 0.10380 0.25000 1.00000
Ge13 Ge 0.02077 0.97923 0.75000 1.00000
Ge14 Ge 0.97923 0.02077 0.25000 1.00000
Ge15 Ge 0.52088 0.47912 0.75000 1.00000
Ge16 Ge 0.47912 0.52088 0.25000 1.00000
Ge17 Ge 0.03100 0.65691 0.75000 1.00000
Ge18 Ge 0.65691 0.03100 0.25000 1.00000
Ge19 Ge 0.96900 0.34309 0.25000 1.00000
Ge20 Ge 0.34309 0.96900 0.75000 1.00000
Ge21 Ge 0.78034 0.90505 0.75000 1.00000
Ge22 Ge 0.90505 0.78034 0.25000 1.00000
Ge23 Ge 0.21966 0.09495 0.25000 1.00000
Ge24 Ge 0.09495 0.21966 0.75000 1.00000
