RbGe
Alexandria ALEXAlex-ID: agm006221600 · 空间群: P-43n (#218)
基础信息
化学式
RbGe
Alex-ID
agm006221600
元素数
2
位点数
64
空间群
P-43n (#218)
晶系
cubic
体积
2,394.41
ų
晶胞参数 a
13.3783
Å
晶胞参数 b
13.3783
Å
晶胞参数 c
13.3783
Å
α 角
90.00
°
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
RbGe
Rb
32.00 · 50.0%
Ge
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2007
eV/atom
校正后总能量
-191.5634
eV
原始总能量
-191.5634
eV
电子结构
间接带隙
1.0278
eV
直接带隙
1.0385
eV
费米能级态密度
-0.1626
总磁矩
0.0000
μB
其他信息
原型 ID
AB_176_spg218
分解产物
RbGe
计算时间
2023-11-03 18:21:32
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: agm006221600).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006221600
data_agm006221600
_cell_length_a 13.37826
_cell_length_b 13.37826
_cell_length_c 13.37826
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2394.41465
_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
Rb1 Rb 0.16614 0.83386 0.16614 1.00000
Rb2 Rb 0.83386 0.16614 0.16614 1.00000
Rb3 Rb 0.16614 0.16614 0.83386 1.00000
Rb4 Rb 0.83386 0.83386 0.83386 1.00000
Rb5 Rb 0.66614 0.66614 0.33386 1.00000
Rb6 Rb 0.33386 0.66614 0.66614 1.00000
Rb7 Rb 0.66614 0.33386 0.66614 1.00000
Rb8 Rb 0.33386 0.33386 0.33386 1.00000
Rb9 Rb 0.43385 0.63913 0.16271 1.00000
Rb10 Rb 0.36087 0.83729 0.43385 1.00000
Rb11 Rb 0.16271 0.56615 0.36087 1.00000
Rb12 Rb 0.56615 0.36087 0.16271 1.00000
Rb13 Rb 0.63913 0.16271 0.43385 1.00000
Rb14 Rb 0.83729 0.43385 0.36087 1.00000
Rb15 Rb 0.43385 0.36087 0.83729 1.00000
Rb16 Rb 0.36087 0.16271 0.56615 1.00000
Rb17 Rb 0.16271 0.43385 0.63913 1.00000
Rb18 Rb 0.56615 0.63913 0.83729 1.00000
Rb19 Rb 0.63913 0.83729 0.56615 1.00000
Rb20 Rb 0.83729 0.56615 0.63913 1.00000
Rb21 Rb 0.93385 0.66271 0.13913 1.00000
Rb22 Rb 0.86087 0.93385 0.33729 1.00000
Rb23 Rb 0.66271 0.86087 0.06615 1.00000
Rb24 Rb 0.06615 0.66271 0.86087 1.00000
Rb25 Rb 0.13913 0.93385 0.66271 1.00000
Rb26 Rb 0.33729 0.86087 0.93385 1.00000
Rb27 Rb 0.93385 0.33729 0.86087 1.00000
Rb28 Rb 0.86087 0.06615 0.66271 1.00000
Rb29 Rb 0.66271 0.13913 0.93385 1.00000
Rb30 Rb 0.06615 0.33729 0.13913 1.00000
Rb31 Rb 0.13913 0.06615 0.33729 1.00000
Rb32 Rb 0.33729 0.13913 0.06615 1.00000
Ge1 Ge 0.43111 0.56889 0.43111 1.00000
Ge2 Ge 0.56889 0.43111 0.43111 1.00000
Ge3 Ge 0.43111 0.43111 0.56889 1.00000
Ge4 Ge 0.56889 0.56889 0.56889 1.00000
Ge5 Ge 0.93111 0.93111 0.06889 1.00000
Ge6 Ge 0.06889 0.93111 0.93111 1.00000
Ge7 Ge 0.93111 0.06889 0.93111 1.00000
Ge8 Ge 0.06889 0.06889 0.06889 1.00000
Ge9 Ge 0.07499 0.81778 0.43657 1.00000
Ge10 Ge 0.18222 0.56343 0.07499 1.00000
Ge11 Ge 0.43657 0.92501 0.18222 1.00000
Ge12 Ge 0.92501 0.18222 0.43657 1.00000
Ge13 Ge 0.81778 0.43657 0.07499 1.00000
Ge14 Ge 0.56343 0.07499 0.18222 1.00000
Ge15 Ge 0.07499 0.18222 0.56343 1.00000
Ge16 Ge 0.18222 0.43657 0.92501 1.00000
Ge17 Ge 0.43657 0.07499 0.81778 1.00000
Ge18 Ge 0.92501 0.81778 0.56343 1.00000
Ge19 Ge 0.81778 0.56343 0.92501 1.00000
Ge20 Ge 0.56343 0.92501 0.81778 1.00000
Ge21 Ge 0.57499 0.93657 0.31778 1.00000
Ge22 Ge 0.68222 0.57499 0.06343 1.00000
Ge23 Ge 0.93657 0.68222 0.42501 1.00000
Ge24 Ge 0.42501 0.93657 0.68222 1.00000
Ge25 Ge 0.31778 0.57499 0.93657 1.00000
Ge26 Ge 0.06343 0.68222 0.57499 1.00000
Ge27 Ge 0.57499 0.06343 0.68222 1.00000
Ge28 Ge 0.68222 0.42501 0.93657 1.00000
Ge29 Ge 0.93657 0.31778 0.57499 1.00000
Ge30 Ge 0.42501 0.06343 0.31778 1.00000
Ge31 Ge 0.31778 0.42501 0.06343 1.00000
Ge32 Ge 0.06343 0.31778 0.42501 1.00000
