RbVH24(SO10)2
Alexandria ALEXAlex-ID: agm005253205 · 空间群: Pa-3 (#205)
基础信息
化学式
RbVH24(SO10)2
Alex-ID
agm005253205
元素数
5
位点数
192
空间群
Pa-3 (#205)
晶系
cubic
体积
1,929.49
ų
晶胞参数 a
12.4494
Å
晶胞参数 b
12.4494
Å
晶胞参数 c
12.4494
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
RbVH24(SO10)2
Rb
4.00 · 2.1%
V
4.00 · 2.1%
H
96.00 · 50.0%
S
8.00 · 4.2%
O
80.00 · 41.7%
能量与稳定性
凸包上方能量
0.0060
eV/atom
形成能
-1.6047
eV/atom
校正后总能量
-1,089.1360
eV
原始总能量
-1,020.9171
eV
电子结构
间接带隙
2.6284
eV
直接带隙
2.6284
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB
其他信息
原型 ID
ABC2D20E24_1_spg205
分解产物
RbV(SO4)2 H2O
计算时间
2023-04-29 20:35:00.066147
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: agm005253205).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005253205
data_agm005253205
_cell_length_a 12.44938
_cell_length_b 12.44938
_cell_length_c 12.44938
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1929.49490
_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 0.00000 0.00000 0.50000 1.00000
Rb2 Rb 0.00000 0.50000 0.00000 1.00000
Rb3 Rb 0.50000 0.00000 0.00000 1.00000
Rb4 Rb 0.50000 0.50000 0.50000 1.00000
V1 V 0.50000 0.50000 0.00000 1.00000
V2 V 0.50000 0.00000 0.50000 1.00000
V3 V 0.00000 0.50000 0.50000 1.00000
V4 V 0.00000 0.00000 0.00000 1.00000
H1 H 0.22027 0.50815 0.23164 1.00000
H2 H 0.77973 0.00815 0.26836 1.00000
H3 H 0.27973 0.49185 0.73164 1.00000
H4 H 0.72027 0.99185 0.76836 1.00000
H5 H 0.23164 0.22027 0.50815 1.00000
H6 H 0.26836 0.77973 0.00815 1.00000
H7 H 0.73164 0.27973 0.49185 1.00000
H8 H 0.76836 0.72027 0.99185 1.00000
H9 H 0.50815 0.23164 0.22027 1.00000
H10 H 0.00815 0.26836 0.77973 1.00000
H11 H 0.49185 0.73164 0.27973 1.00000
H12 H 0.99185 0.76836 0.72027 1.00000
H13 H 0.77973 0.49185 0.76836 1.00000
H14 H 0.22027 0.99185 0.73164 1.00000
H15 H 0.72027 0.50815 0.26836 1.00000
H16 H 0.27973 0.00815 0.23164 1.00000
H17 H 0.76836 0.77973 0.49185 1.00000
H18 H 0.73164 0.22027 0.99185 1.00000
H19 H 0.26836 0.72027 0.50815 1.00000
H20 H 0.23164 0.27973 0.00815 1.00000
H21 H 0.49185 0.76836 0.77973 1.00000
H22 H 0.99185 0.73164 0.22027 1.00000
H23 H 0.50815 0.26836 0.72027 1.00000
H24 H 0.00815 0.23164 0.27973 1.00000
H25 H 0.18286 0.62742 0.22245 1.00000
H26 H 0.81714 0.12742 0.27755 1.00000
H27 H 0.31714 0.37258 0.72245 1.00000
H28 H 0.68286 0.87258 0.77755 1.00000
H29 H 0.22245 0.18286 0.62742 1.00000
H30 H 0.27755 0.81714 0.12742 1.00000
H31 H 0.72245 0.31714 0.37258 1.00000
H32 H 0.77755 0.68286 0.87258 1.00000
H33 H 0.62742 0.22245 0.18286 1.00000
H34 H 0.12742 0.27755 0.81714 1.00000
H35 H 0.37258 0.72245 0.31714 1.00000
H36 H 0.87258 0.77755 0.68286 1.00000
H37 H 0.81714 0.37258 0.77755 1.00000
H38 H 0.18286 0.87258 0.72245 1.00000
H39 H 0.68286 0.62742 0.27755 1.00000
H40 H 0.31714 0.12742 0.22245 1.00000
H41 H 0.77755 0.81714 0.37258 1.00000
H42 H 0.72245 0.18286 0.87258 1.00000
H43 H 0.27755 0.68286 0.62742 1.00000
H44 H 0.22245 0.31714 0.12742 1.00000
H45 H 0.37258 0.77755 0.81714 1.00000
H46 H 0.87258 0.72245 0.18286 1.00000
H47 H 0.62742 0.27755 0.68286 1.00000
H48 H 0.12742 0.22245 0.31714 1.00000
H49 H 0.47618 0.71157 0.93611 1.00000
H50 H 0.52382 0.21157 0.56389 1.00000
H51 H 0.02382 0.28843 0.43611 1.00000
H52 H 0.97618 0.78843 0.06389 1.00000
H53 H 0.93611 0.47618 0.71157 1.00000
H54 H 0.56389 0.52382 0.21157 1.00000
H55 H 0.43611 0.02382 0.28843 1.00000
H56 H 0.06389 0.97618 0.78843 1.00000
H57 H 0.71157 0.93611 0.47618 1.00000
H58 H 0.21157 0.56389 0.52382 1.00000
H59 H 0.28843 0.43611 0.02382 1.00000
H60 H 0.78843 0.06389 0.97618 1.00000
H61 H 0.52382 0.28843 0.06389 1.00000
H62 H 0.47618 0.78843 0.43611 1.00000
H63 H 0.97618 0.71157 0.56389 1.00000
H64 H 0.02382 0.21157 0.93611 1.00000
H65 H 0.06389 0.52382 0.28843 1.00000
H66 H 0.43611 0.47618 0.78843 1.00000
H67 H 0.56389 0.97618 0.71157 1.00000
H68 H 0.93611 0.02382 0.21157 1.00000
H69 H 0.28843 0.06389 0.52382 1.00000
H70 H 0.78843 0.43611 0.47618 1.00000
H71 H 0.71157 0.56389 0.97618 1.00000
H72 H 0.21157 0.93611 0.02382 1.00000
H73 H 0.52463 0.70712 0.06042 1.00000
H74 H 0.47537 0.20712 0.43958 1.00000
H75 H 0.97537 0.29288 0.56042 1.00000
H76 H 0.02463 0.79288 0.93958 1.00000
H77 H 0.06042 0.52463 0.70712 1.00000
H78 H 0.43958 0.47537 0.20712 1.00000
H79 H 0.56042 0.97537 0.29288 1.00000
H80 H 0.93958 0.02463 0.79288 1.00000
H81 H 0.70712 0.06042 0.52463 1.00000
H82 H 0.20712 0.43958 0.47537 1.00000
H83 H 0.29288 0.56042 0.97537 1.00000
H84 H 0.79288 0.93958 0.02463 1.00000
H85 H 0.47537 0.29288 0.93958 1.00000
H86 H 0.52463 0.79288 0.56042 1.00000
H87 H 0.02463 0.70712 0.43958 1.00000
H88 H 0.97537 0.20712 0.06042 1.00000
H89 H 0.93958 0.47537 0.29288 1.00000
H90 H 0.56042 0.52463 0.79288 1.00000
H91 H 0.43958 0.02463 0.70712 1.00000
H92 H 0.06042 0.97537 0.20712 1.00000
H93 H 0.29288 0.93958 0.47537 1.00000
H94 H 0.79288 0.56042 0.52463 1.00000
H95 H 0.70712 0.43958 0.02463 1.00000
H96 H 0.20712 0.06042 0.97537 1.00000
S1 S 0.17287 0.82713 0.32713 1.00000
S2 S 0.82713 0.32713 0.17287 1.00000
S3 S 0.32713 0.17287 0.82713 1.00000
S4 S 0.67287 0.67287 0.67287 1.00000
S5 S 0.82713 0.17287 0.67287 1.00000
S6 S 0.17287 0.67287 0.82713 1.00000
S7 S 0.67287 0.82713 0.17287 1.00000
S8 S 0.32713 0.32713 0.32713 1.00000
O1 O 0.24250 0.75750 0.25750 1.00000
O2 O 0.75750 0.25750 0.24250 1.00000
O3 O 0.25750 0.24250 0.75750 1.00000
O4 O 0.74250 0.74250 0.74250 1.00000
O5 O 0.75750 0.24250 0.74250 1.00000
O6 O 0.24250 0.74250 0.75750 1.00000
O7 O 0.74250 0.75750 0.24250 1.00000
O8 O 0.25750 0.25750 0.25750 1.00000
O9 O 0.06271 0.78028 0.33410 1.00000
O10 O 0.93729 0.28028 0.16590 1.00000
O11 O 0.43729 0.21972 0.83410 1.00000
O12 O 0.56271 0.71972 0.66590 1.00000
O13 O 0.33410 0.06271 0.78028 1.00000
O14 O 0.16590 0.93729 0.28028 1.00000
O15 O 0.83410 0.43729 0.21972 1.00000
O16 O 0.66590 0.56271 0.71972 1.00000
O17 O 0.78028 0.33410 0.06271 1.00000
O18 O 0.28028 0.16590 0.93729 1.00000
O19 O 0.21972 0.83410 0.43729 1.00000
O20 O 0.71972 0.66590 0.56271 1.00000
O21 O 0.93729 0.21972 0.66590 1.00000
O22 O 0.06271 0.71972 0.83410 1.00000
O23 O 0.56271 0.78028 0.16590 1.00000
O24 O 0.43729 0.28028 0.33410 1.00000
O25 O 0.66590 0.93729 0.21972 1.00000
O26 O 0.83410 0.06271 0.71972 1.00000
O27 O 0.16590 0.56271 0.78028 1.00000
O28 O 0.33410 0.43729 0.28028 1.00000
O29 O 0.21972 0.66590 0.93729 1.00000
O30 O 0.71972 0.83410 0.06271 1.00000
O31 O 0.78028 0.16590 0.56271 1.00000
O32 O 0.28028 0.33410 0.43729 1.00000
O33 O 0.15797 0.55295 0.20999 1.00000
O34 O 0.84203 0.05295 0.29001 1.00000
O35 O 0.34203 0.44705 0.70999 1.00000
O36 O 0.65797 0.94705 0.79001 1.00000
O37 O 0.20999 0.15797 0.55295 1.00000
O38 O 0.29001 0.84203 0.05295 1.00000
O39 O 0.70999 0.34203 0.44705 1.00000
O40 O 0.79001 0.65797 0.94705 1.00000
O41 O 0.55295 0.20999 0.15797 1.00000
O42 O 0.05295 0.29001 0.84203 1.00000
O43 O 0.44705 0.70999 0.34203 1.00000
O44 O 0.94705 0.79001 0.65797 1.00000
O45 O 0.84203 0.44705 0.79001 1.00000
O46 O 0.15797 0.94705 0.70999 1.00000
O47 O 0.65797 0.55295 0.29001 1.00000
O48 O 0.34203 0.05295 0.20999 1.00000
O49 O 0.79001 0.84203 0.44705 1.00000
O50 O 0.70999 0.15797 0.94705 1.00000
O51 O 0.29001 0.65797 0.55295 1.00000
O52 O 0.20999 0.34203 0.05295 1.00000
O53 O 0.44705 0.79001 0.84203 1.00000
O54 O 0.94705 0.70999 0.15797 1.00000
O55 O 0.55295 0.29001 0.65797 1.00000
O56 O 0.05295 0.20999 0.34203 1.00000
O57 O 0.49980 0.66312 0.99813 1.00000
O58 O 0.50020 0.16312 0.50187 1.00000
O59 O 0.00020 0.33688 0.49813 1.00000
O60 O 0.99980 0.83688 0.00187 1.00000
O61 O 0.99813 0.49980 0.66312 1.00000
O62 O 0.50187 0.50020 0.16312 1.00000
O63 O 0.49813 0.00020 0.33688 1.00000
O64 O 0.00187 0.99980 0.83688 1.00000
O65 O 0.66312 0.99813 0.49980 1.00000
O66 O 0.16312 0.50187 0.50020 1.00000
O67 O 0.33688 0.49813 0.00020 1.00000
O68 O 0.83688 0.00187 0.99980 1.00000
O69 O 0.50020 0.33688 0.00187 1.00000
O70 O 0.49980 0.83688 0.49813 1.00000
O71 O 0.99980 0.66312 0.50187 1.00000
O72 O 0.00020 0.16312 0.99813 1.00000
O73 O 0.00187 0.50020 0.33688 1.00000
O74 O 0.49813 0.49980 0.83688 1.00000
O75 O 0.50187 0.99980 0.66312 1.00000
O76 O 0.99813 0.00020 0.16312 1.00000
O77 O 0.33688 0.00187 0.50020 1.00000
O78 O 0.83688 0.49813 0.49980 1.00000
O79 O 0.66312 0.50187 0.99980 1.00000
O80 O 0.16312 0.99813 0.00020 1.00000
