Rb2YMoPO8
Alexandria ALEXAlex-ID: agm010932050 · 空间群: Ibca (#73)
基础信息
化学式
Rb2YMoPO8
Alex-ID
agm010932050
元素数
5
位点数
52
空间群
Ibca (#73)
晶系
orthorhombic
体积
901.32
ų
晶胞参数 a
12.5847
Å
晶胞参数 b
12.5847
Å
晶胞参数 c
12.5847
Å
α 角
147.57
°
β 角
121.27
°
γ 角
68.71
°
组成
元素组成（原子分数）
组成信息
化学式
Rb2YMoPO8
Rb
8.00 · 15.4%
Y
4.00 · 7.7%
Mo
4.00 · 7.7%
P
4.00 · 7.7%
O
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.8421
eV/atom
校正后总能量
-405.0089
eV
原始总能量
-368.4116
eV
电子结构
间接带隙
3.8774
eV
直接带隙
3.8826
eV
费米能级态密度
0.0000
总磁矩
0.0002
μB
其他信息
原型 ID
ABCD2E8_19_spg73
分解产物
Rb2YMoPO8
计算时间
2024-09-04 07:51:24.512062
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: agm010932050).
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 agm010932050
data_agm010932050
_cell_length_a 12.58473
_cell_length_b 12.58473
_cell_length_c 12.58473
_cell_angle_alpha 147.56832
_cell_angle_beta 121.26833
_cell_angle_gamma 68.71064
_cell_volume 901.31553
_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 0.42525 0.87441 0.61464 1.00000
Rb2 Rb 0.75976 0.81061 0.88536 1.00000
Rb3 Rb 0.07475 0.68939 0.44916 1.00000
Rb4 Rb 0.92525 0.31061 0.55084 1.00000
Rb5 Rb 0.57475 0.12559 0.38536 1.00000
Rb6 Rb 0.25976 0.37441 0.94916 1.00000
Rb7 Rb 0.74024 0.62559 0.05084 1.00000
Rb8 Rb 0.24024 0.18939 0.11464 1.00000
Y1 Y 0.82692 0.25000 0.07692 1.00000
Y2 Y 0.17308 0.75000 0.92308 1.00000
Y3 Y 0.67308 0.75000 0.42308 1.00000
Y4 Y 0.32692 0.25000 0.57692 1.00000
Mo1 Mo 0.09089 0.84089 0.25000 1.00000
Mo2 Mo 0.90911 0.15911 0.75000 1.00000
Mo3 Mo 0.59089 0.34089 0.25000 1.00000
Mo4 Mo 0.40911 0.65911 0.75000 1.00000
P1 P 0.57070 0.25000 0.82070 1.00000
P2 P 0.92930 0.75000 0.67930 1.00000
P3 P 0.42930 0.75000 0.17930 1.00000
P4 P 0.07070 0.25000 0.32070 1.00000
O1 O 0.55383 0.29134 0.72736 1.00000
O2 O 0.44617 0.70866 0.27264 1.00000
O3 O 0.64406 0.07127 0.72948 1.00000
O4 O 0.84508 0.26607 0.69392 1.00000
O5 O 0.82934 0.90289 0.51190 1.00000
O6 O 0.84179 0.91457 0.77052 1.00000
O7 O 0.34508 0.65117 0.57901 1.00000
O8 O 0.94617 0.67353 0.73751 1.00000
O9 O 0.93602 0.17353 0.22736 1.00000
O10 O 0.34179 0.57127 0.92722 1.00000
O11 O 0.57216 0.76607 0.92099 1.00000
O12 O 0.15492 0.73393 0.30608 1.00000
O13 O 0.65821 0.42873 0.07278 1.00000
O14 O 0.65492 0.34883 0.42099 1.00000
O15 O 0.06398 0.82647 0.77264 1.00000
O16 O 0.43602 0.20866 0.76249 1.00000
O17 O 0.17066 0.09711 0.48810 1.00000
O18 O 0.15821 0.08543 0.22948 1.00000
O19 O 0.35594 0.92873 0.27052 1.00000
O20 O 0.10901 0.68255 0.01190 1.00000
O21 O 0.60901 0.59711 0.42646 1.00000
O22 O 0.67066 0.18255 0.07354 1.00000
O23 O 0.32934 0.81745 0.92646 1.00000
O24 O 0.89099 0.31745 0.98810 1.00000
O25 O 0.39099 0.40289 0.57354 1.00000
O26 O 0.05383 0.32647 0.26249 1.00000
O27 O 0.42784 0.23393 0.07901 1.00000
O28 O 0.07216 0.15117 0.80608 1.00000
O29 O 0.85594 0.58543 0.42722 1.00000
O30 O 0.14406 0.41457 0.57278 1.00000
O31 O 0.56398 0.79134 0.23751 1.00000
O32 O 0.92784 0.84883 0.19392 1.00000
