K2SmPWO8
Alexandria ALEXAlex-ID: agm010933295 · 空间群: Ibca (#73)
基础信息
化学式
K2SmPWO8
Alex-ID
agm010933295
元素数
5
位点数
52
空间群
Ibca (#73)
晶系
orthorhombic
体积
889.20
ų
晶胞参数 a
12.3509
Å
晶胞参数 b
12.3509
Å
晶胞参数 c
12.3509
Å
α 角
146.60
°
β 角
119.45
°
γ 角
70.94
°
组成
元素组成（原子分数）
组成信息
化学式
K2SmPWO8
K
8.00 · 15.4%
Sm
4.00 · 7.7%
P
4.00 · 7.7%
W
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
-407.6147
eV
原始总能量
-367.7374
eV
电子结构
间接带隙
4.5676
eV
直接带隙
4.5676
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABCD2E8_19_spg73
分解产物
K2SmPWO8
计算时间
2024-09-04 07:42:34.576399
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: agm010933295).
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 agm010933295
data_agm010933295
_cell_length_a 12.35086
_cell_length_b 12.35086
_cell_length_c 12.35086
_cell_angle_alpha 146.59835
_cell_angle_beta 119.45012
_cell_angle_gamma 70.94367
_cell_volume 889.19597
_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 0.23228 0.62845 0.54813 1.00000
K2 K 0.58032 0.68415 0.95187 1.00000
K3 K 0.91968 0.87155 0.10383 1.00000
K4 K 0.26772 0.81585 0.39617 1.00000
K5 K 0.76772 0.37155 0.45187 1.00000
K6 K 0.41968 0.31585 0.04813 1.00000
K7 K 0.08032 0.12845 0.89617 1.00000
K8 K 0.73228 0.18415 0.60383 1.00000
Sm1 Sm 0.17381 0.75000 0.92381 1.00000
Sm2 Sm 0.32619 0.25000 0.57619 1.00000
Sm3 Sm 0.82619 0.25000 0.07619 1.00000
Sm4 Sm 0.67381 0.75000 0.42381 1.00000
P1 P 0.57088 0.25000 0.82088 1.00000
P2 P 0.92912 0.75000 0.67912 1.00000
P3 P 0.42912 0.75000 0.17912 1.00000
P4 P 0.07088 0.25000 0.32088 1.00000
W1 W 0.58337 0.83337 0.75000 1.00000
W2 W 0.91663 0.66663 0.25000 1.00000
W3 W 0.41663 0.16663 0.25000 1.00000
W4 W 0.08337 0.33337 0.75000 1.00000
O1 O 0.55825 0.33002 0.76564 1.00000
O2 O 0.06438 0.79261 0.73436 1.00000
O3 O 0.43562 0.16998 0.72823 1.00000
O4 O 0.94175 0.70739 0.77177 1.00000
O5 O 0.44175 0.66998 0.23436 1.00000
O6 O 0.93562 0.20739 0.26564 1.00000
O7 O 0.56438 0.83002 0.27177 1.00000
O8 O 0.05825 0.29261 0.22823 1.00000
O9 O 0.65796 0.08788 0.72965 1.00000
O10 O 0.85824 0.92831 0.77035 1.00000
O11 O 0.64176 0.41212 0.07007 1.00000
O12 O 0.84204 0.57169 0.42993 1.00000
O13 O 0.34204 0.91212 0.27035 1.00000
O14 O 0.14176 0.07169 0.22965 1.00000
O15 O 0.35824 0.58788 0.92993 1.00000
O16 O 0.15796 0.42831 0.57007 1.00000
O17 O 0.66553 0.09160 0.98821 1.00000
O18 O 0.60339 0.67732 0.51179 1.00000
O19 O 0.89661 0.40840 0.07393 1.00000
O20 O 0.83447 0.82268 0.42607 1.00000
O21 O 0.33447 0.90840 0.01179 1.00000
O22 O 0.39661 0.32268 0.48821 1.00000
O23 O 0.10339 0.59160 0.92607 1.00000
O24 O 0.16553 0.17732 0.57393 1.00000
O25 O 0.64785 0.72574 0.80829 1.00000
O26 O 0.41745 0.83957 0.69171 1.00000
O27 O 0.08255 0.77426 0.42211 1.00000
O28 O 0.85215 0.66043 0.07789 1.00000
O29 O 0.35215 0.27426 0.19171 1.00000
O30 O 0.58255 0.16043 0.30829 1.00000
O31 O 0.91745 0.22574 0.57789 1.00000
O32 O 0.14785 0.33957 0.92211 1.00000
