K3RbSnO4
Alexandria ALEXAlex-ID: agm021761844 · 空间群: I4_1/a (#88)
基础信息
化学式
K3RbSnO4
Alex-ID
agm021761844
元素数
4
位点数
72
空间群
I4_1/a (#88)
晶系
tetragonal
体积
1,623.01
ų
晶胞参数 a
12.9663
Å
晶胞参数 b
12.9663
Å
晶胞参数 c
12.9663
Å
α 角
115.89
°
β 角
115.89
°
γ 角
97.28
°
组成
元素组成（原子分数）
组成信息
化学式
K3RbSnO4
K
24.00 · 33.3%
Rb
8.00 · 11.1%
Sn
8.00 · 11.1%
O
32.00 · 44.4%
能量与稳定性
凸包上方能量
0.0136
eV/atom
形成能
-1.8104
eV/atom
校正后总能量
-355.2257
eV
原始总能量
-332.7524
eV
电子结构
间接带隙
2.2724
eV
直接带隙
2.2783
eV
费米能级态密度
0.0000
总磁矩
1.6730
μB
其他信息
原型 ID
ABC3D4_12_spg88
分解产物
KRb3SnO4 K4SnO4
计算时间
2024-09-22 05:22:51.926879
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: agm021761844).
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 agm021761844
data_agm021761844
_cell_length_a 12.96632
_cell_length_b 12.96632
_cell_length_c 12.96632
_cell_angle_alpha 115.89124
_cell_angle_beta 115.89124
_cell_angle_gamma 97.27730
_cell_volume 1623.01150
_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
K1 K 0.41299 0.60220 0.88194 1.00000
K2 K 0.84122 0.44952 0.36169 1.00000
K3 K 0.19952 0.33783 0.10830 1.00000
K4 K 0.28105 0.66299 0.31080 1.00000
K5 K 0.66217 0.77047 0.86169 1.00000
K6 K 0.91857 0.07586 0.14305 1.00000
K7 K 0.02974 0.71895 0.38194 1.00000
K8 K 0.83143 0.17414 0.35695 1.00000
K9 K 0.39780 0.27974 0.81080 1.00000
K10 K 0.55048 0.91217 0.39170 1.00000
K11 K 0.90878 0.80048 0.13831 1.00000
K12 K 0.22448 0.08143 0.15729 1.00000
K13 K 0.52552 0.16857 0.34271 1.00000
K14 K 0.93281 0.77552 0.85695 1.00000
K15 K 0.08783 0.47953 0.63831 1.00000
K16 K 0.81719 0.47448 0.64305 1.00000
K17 K 0.35220 0.97026 0.68920 1.00000
K18 K 0.52047 0.15878 0.60830 1.00000
K19 K 0.22953 0.09122 0.89170 1.00000
K20 K 0.33701 0.64780 0.61806 1.00000
K21 K 0.46895 0.58701 0.18920 1.00000
K22 K 0.72026 0.53105 0.11806 1.00000
K23 K 0.92414 0.06719 0.84271 1.00000
K24 K 0.82586 0.18281 0.65729 1.00000
Rb1 Rb 0.23488 0.28496 0.50921 1.00000
Rb2 Rb 0.03496 0.02575 0.55008 1.00000
Rb3 Rb 0.77575 0.72568 0.49079 1.00000
Rb4 Rb 0.27432 0.76512 0.05008 1.00000
Rb5 Rb 0.51512 0.96504 0.99079 1.00000
Rb6 Rb 0.71504 0.22425 0.94992 1.00000
Rb7 Rb 0.97425 0.52432 0.00921 1.00000
Rb8 Rb 0.47568 0.48488 0.44992 1.00000
Sn1 Sn 0.03825 0.38444 0.25876 1.00000
Sn2 Sn 0.13444 0.37568 0.84619 1.00000
Sn3 Sn 0.12568 0.77949 0.74124 1.00000
Sn4 Sn 0.22051 0.96175 0.34619 1.00000
Sn5 Sn 0.71175 0.86556 0.24124 1.00000
Sn6 Sn 0.52949 0.28825 0.15381 1.00000
Sn7 Sn 0.62432 0.47051 0.75876 1.00000
Sn8 Sn 0.61556 0.87432 0.65381 1.00000
O1 O 0.00986 0.32847 0.36994 1.00000
O2 O 0.51350 0.86419 0.73044 1.00000
O3 O 0.28482 0.07547 0.54563 1.00000
O4 O 0.22016 0.51081 0.04563 1.00000
O5 O 0.67153 0.04147 0.68138 1.00000
O6 O 0.36009 0.99014 0.31862 1.00000
O7 O 0.26081 0.71518 0.79065 1.00000
O8 O 0.13581 0.86625 0.64931 1.00000
O9 O 0.38991 0.25986 0.18138 1.00000
O10 O 0.23650 0.38581 0.76956 1.00000
O11 O 0.65389 0.23600 0.25610 1.00000
O12 O 0.61625 0.46695 0.23044 1.00000
O13 O 0.13375 0.78305 0.26956 1.00000
O14 O 0.79147 0.61009 0.86994 1.00000
O15 O 0.82547 0.77984 0.29065 1.00000
O16 O 0.14779 0.90389 0.91789 1.00000
O17 O 0.95853 0.63991 0.63006 1.00000
O18 O 0.60221 0.34611 0.58211 1.00000
O19 O 0.97990 0.39779 0.74390 1.00000
O20 O 0.74014 0.92153 0.13006 1.00000
O21 O 0.48919 0.53482 0.70935 1.00000
O22 O 0.77010 0.85221 0.75610 1.00000
O23 O 0.98600 0.22990 0.08211 1.00000
O24 O 0.76400 0.02010 0.41789 1.00000
O25 O 0.61419 0.38375 0.85069 1.00000
O26 O 0.21695 0.48650 0.35069 1.00000
O27 O 0.92453 0.47016 0.20935 1.00000
O28 O 0.09611 0.01400 0.24390 1.00000
O29 O 0.52984 0.73919 0.45437 1.00000
O30 O 0.53305 0.76350 0.14931 1.00000
O31 O 0.07847 0.20853 0.81862 1.00000
O32 O 0.46518 0.17453 0.95437 1.00000
