Rb3GaP2
Alexandria ALEXAlex-ID: agm005289739 · 空间群: Pbca (#61)
基础信息
化学式
Rb3GaP2
Alex-ID
agm005289739
元素数
3
位点数
96
空间群
Pbca (#61)
晶系
orthorhombic
体积
3,465.60
ų
晶胞参数 a
9.2269
Å
晶胞参数 b
14.9482
Å
晶胞参数 c
25.1267
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
Rb3GaP2
Rb
48.00 · 50.0%
Ga
16.00 · 16.7%
P
32.00 · 33.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.4066
eV/atom
校正后总能量
-307.0984
eV
原始总能量
-307.0984
eV
电子结构
间接带隙
0.8724
eV
直接带隙
0.8724
eV
费米能级态密度
-0.6260
总磁矩
0.0003
μB
其他信息
原型 ID
AB2C3_260_spg61
分解产物
Rb3GaP2
计算时间
2023-05-04 22:20:38.531429
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: agm005289739).
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 agm005289739
data_agm005289739
_cell_length_a 9.22687
_cell_length_b 14.94816
_cell_length_c 25.12672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3465.59527
_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 0.21185 0.68171 0.32987 1.00000
Rb2 Rb 0.71185 0.81829 0.67013 1.00000
Rb3 Rb 0.78815 0.18171 0.17013 1.00000
Rb4 Rb 0.28815 0.31829 0.82987 1.00000
Rb5 Rb 0.78815 0.31829 0.67013 1.00000
Rb6 Rb 0.28815 0.18171 0.32987 1.00000
Rb7 Rb 0.21185 0.81829 0.82987 1.00000
Rb8 Rb 0.71185 0.68171 0.17013 1.00000
Rb9 Rb 0.78268 0.67731 0.42863 1.00000
Rb10 Rb 0.28268 0.82269 0.57137 1.00000
Rb11 Rb 0.21732 0.17731 0.07137 1.00000
Rb12 Rb 0.71732 0.32269 0.92863 1.00000
Rb13 Rb 0.21732 0.32269 0.57137 1.00000
Rb14 Rb 0.71732 0.17731 0.42863 1.00000
Rb15 Rb 0.78268 0.82269 0.92863 1.00000
Rb16 Rb 0.28268 0.67731 0.07137 1.00000
Rb17 Rb 0.88874 0.54096 0.29043 1.00000
Rb18 Rb 0.38874 0.95904 0.70957 1.00000
Rb19 Rb 0.11126 0.04096 0.20957 1.00000
Rb20 Rb 0.61126 0.45904 0.79043 1.00000
Rb21 Rb 0.11126 0.45904 0.70957 1.00000
Rb22 Rb 0.61126 0.04096 0.29043 1.00000
Rb23 Rb 0.88874 0.95904 0.79043 1.00000
Rb24 Rb 0.38874 0.54096 0.20957 1.00000
Rb25 Rb 0.35811 0.59434 0.47294 1.00000
Rb26 Rb 0.85811 0.90566 0.52706 1.00000
Rb27 Rb 0.64189 0.09434 0.02706 1.00000
Rb28 Rb 0.14189 0.40566 0.97294 1.00000
Rb29 Rb 0.64189 0.40566 0.52706 1.00000
Rb30 Rb 0.14189 0.09434 0.47294 1.00000
Rb31 Rb 0.35811 0.90566 0.97294 1.00000
Rb32 Rb 0.85811 0.59434 0.02706 1.00000
Rb33 Rb 0.85857 0.82974 0.27583 1.00000
Rb34 Rb 0.35857 0.67026 0.72417 1.00000
Rb35 Rb 0.14143 0.32974 0.22417 1.00000
Rb36 Rb 0.64143 0.17026 0.77583 1.00000
Rb37 Rb 0.14143 0.17026 0.72417 1.00000
Rb38 Rb 0.64143 0.32974 0.27583 1.00000
Rb39 Rb 0.85857 0.67026 0.77583 1.00000
Rb40 Rb 0.35857 0.82974 0.22417 1.00000
Rb41 Rb 0.46181 0.85162 0.41207 1.00000
Rb42 Rb 0.96181 0.64838 0.58793 1.00000
Rb43 Rb 0.53819 0.35162 0.08793 1.00000
Rb44 Rb 0.03819 0.14838 0.91207 1.00000
Rb45 Rb 0.53819 0.14838 0.58793 1.00000
Rb46 Rb 0.03819 0.35162 0.41207 1.00000
Rb47 Rb 0.46181 0.64838 0.91207 1.00000
Rb48 Rb 0.96181 0.85162 0.08793 1.00000
Ga1 Ga 0.52753 0.54551 0.34111 1.00000
Ga2 Ga 0.02753 0.95449 0.65889 1.00000
Ga3 Ga 0.47247 0.04551 0.15889 1.00000
Ga4 Ga 0.97247 0.45449 0.84111 1.00000
Ga5 Ga 0.47247 0.45449 0.65889 1.00000
Ga6 Ga 0.97247 0.04551 0.34111 1.00000
Ga7 Ga 0.52753 0.95449 0.84111 1.00000
Ga8 Ga 0.02753 0.54551 0.15889 1.00000
Ga9 Ga 0.04995 0.87739 0.40127 1.00000
Ga10 Ga 0.54995 0.62261 0.59873 1.00000
Ga11 Ga 0.95005 0.37739 0.09873 1.00000
Ga12 Ga 0.45005 0.12261 0.90127 1.00000
Ga13 Ga 0.95005 0.12261 0.59873 1.00000
Ga14 Ga 0.45005 0.37739 0.40127 1.00000
Ga15 Ga 0.04995 0.62261 0.90127 1.00000
Ga16 Ga 0.54995 0.87739 0.09873 1.00000
P1 P 0.18693 0.95430 0.33446 1.00000
P2 P 0.68693 0.54570 0.66554 1.00000
P3 P 0.81307 0.45430 0.16554 1.00000
P4 P 0.31307 0.04570 0.83446 1.00000
P5 P 0.81307 0.04570 0.66554 1.00000
P6 P 0.31307 0.45430 0.33446 1.00000
P7 P 0.18693 0.54570 0.83446 1.00000
P8 P 0.68693 0.95430 0.16554 1.00000
P9 P 0.07735 0.68142 0.19533 1.00000
P10 P 0.57735 0.81858 0.80467 1.00000
P11 P 0.92265 0.18142 0.30467 1.00000
P12 P 0.42265 0.31858 0.69533 1.00000
P13 P 0.92265 0.31858 0.80467 1.00000
P14 P 0.42265 0.18142 0.19533 1.00000
P15 P 0.07735 0.81858 0.69533 1.00000
P16 P 0.57735 0.68142 0.30467 1.00000
P17 P 0.67548 0.45592 0.39635 1.00000
P18 P 0.17548 0.04408 0.60365 1.00000
P19 P 0.32452 0.95592 0.10365 1.00000
P20 P 0.82452 0.54408 0.89635 1.00000
P21 P 0.32452 0.54408 0.60365 1.00000
P22 P 0.82452 0.95592 0.39635 1.00000
P23 P 0.67548 0.04408 0.89635 1.00000
P24 P 0.17548 0.45592 0.10365 1.00000
P25 P 0.11935 0.76531 0.45565 1.00000
P26 P 0.61935 0.73469 0.54435 1.00000
P27 P 0.88065 0.26531 0.04435 1.00000
P28 P 0.38065 0.23469 0.95565 1.00000
P29 P 0.88065 0.23469 0.54435 1.00000
P30 P 0.38065 0.26531 0.45565 1.00000
P31 P 0.11935 0.73469 0.95565 1.00000
P32 P 0.61935 0.76531 0.04435 1.00000
