KGdH2S2O9
Alexandria ALEXAlex-ID: agm005260041 · 空间群: P2_1/c (#14)
基础信息
化学式
KGdH2S2O9
Alex-ID
agm005260041
元素数
5
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
798.72
ų
晶胞参数 a
8.4339
Å
晶胞参数 b
10.2869
Å
晶胞参数 c
10.5638
Å
α 角
119.37
°
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
KGdH2S2O9
K
4.00 · 6.7%
Gd
4.00 · 6.7%
H
8.00 · 13.3%
S
8.00 · 13.3%
O
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.3951
eV/atom
校正后总能量
-441.8733
eV
原始总能量
-411.2832
eV
电子结构
间接带隙
2.9713
eV
直接带隙
2.9732
eV
费米能级态密度
0.0000
总磁矩
27.8009
μB
其他信息
原型 ID
ABC2D2E9_12_spg14
分解产物
KGdH2S2O9
计算时间
2024-10-19 11:22:05
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: agm005260041).
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 agm005260041
data_agm005260041
_cell_length_a 8.43386
_cell_length_b 10.28695
_cell_length_c 10.56385
_cell_angle_alpha 119.36798
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 798.72354
_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 0.67555 0.20506 0.68952 1.00000
K2 K 0.17555 0.79494 0.81048 1.00000
K3 K 0.32445 0.79494 0.31048 1.00000
K4 K 0.82445 0.20506 0.18952 1.00000
Gd1 Gd 0.64675 0.74709 0.96162 1.00000
Gd2 Gd 0.14675 0.25291 0.53838 1.00000
Gd3 Gd 0.35325 0.25291 0.03838 1.00000
Gd4 Gd 0.85325 0.74709 0.46162 1.00000
H1 H 0.50276 0.67125 0.50639 1.00000
H2 H 0.00276 0.32875 0.99361 1.00000
H3 H 0.49724 0.32875 0.49361 1.00000
H4 H 0.99724 0.67125 0.00639 1.00000
H5 H 0.55347 0.56319 0.34754 1.00000
H6 H 0.05347 0.43681 0.15246 1.00000
H7 H 0.44653 0.43681 0.65246 1.00000
H8 H 0.94653 0.56319 0.84754 1.00000
S1 S 0.63251 0.94752 0.81859 1.00000
S2 S 0.13251 0.05248 0.68141 1.00000
S3 S 0.36749 0.05248 0.18141 1.00000
S4 S 0.86749 0.94752 0.31859 1.00000
S5 S 0.79250 0.49029 0.59621 1.00000
S6 S 0.29250 0.50971 0.90379 1.00000
S7 S 0.20750 0.50971 0.40379 1.00000
S8 S 0.70750 0.49029 0.09621 1.00000
O1 O 0.70472 0.91592 0.67850 1.00000
O2 O 0.20472 0.08408 0.82150 1.00000
O3 O 0.29528 0.08408 0.32150 1.00000
O4 O 0.79528 0.91592 0.17850 1.00000
O5 O 0.75569 0.94458 0.92026 1.00000
O6 O 0.25569 0.05542 0.57974 1.00000
O7 O 0.24431 0.05542 0.07974 1.00000
O8 O 0.74431 0.94458 0.42026 1.00000
O9 O 0.51316 0.83274 0.80065 1.00000
O10 O 0.01316 0.16726 0.69935 1.00000
O11 O 0.48684 0.16726 0.19935 1.00000
O12 O 0.98684 0.83274 0.30065 1.00000
O13 O 0.55835 0.09819 0.88258 1.00000
O14 O 0.05835 0.90181 0.61742 1.00000
O15 O 0.44165 0.90181 0.11742 1.00000
O16 O 0.94165 0.09819 0.38258 1.00000
O17 O 0.91276 0.40369 0.62854 1.00000
O18 O 0.41276 0.59631 0.87146 1.00000
O19 O 0.08724 0.59631 0.37146 1.00000
O20 O 0.58724 0.40369 0.12854 1.00000
O21 O 0.67966 0.55176 0.72175 1.00000
O22 O 0.17966 0.44824 0.77825 1.00000
O23 O 0.32034 0.44824 0.27825 1.00000
O24 O 0.82034 0.55176 0.22175 1.00000
O25 O 0.62780 0.61861 0.09294 1.00000
O26 O 0.12780 0.38139 0.40706 1.00000
O27 O 0.37220 0.38139 0.90706 1.00000
O28 O 0.87220 0.61861 0.59294 1.00000
O29 O 0.70768 0.39500 0.46054 1.00000
O30 O 0.20768 0.60500 0.03946 1.00000
O31 O 0.29232 0.60500 0.53946 1.00000
O32 O 0.79232 0.39500 0.96054 1.00000
O33 O 0.57436 0.66387 0.42933 1.00000
O34 O 0.07436 0.33613 0.07067 1.00000
O35 O 0.42564 0.33613 0.57067 1.00000
O36 O 0.92564 0.66387 0.92933 1.00000
