KNdH2S2O9
Alexandria ALEXAlex-ID: agm005277754 · 空间群: P2_1/c (#14)
基础信息
化学式
KNdH2S2O9
Alex-ID
agm005277754
元素数
5
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
805.41
ų
晶胞参数 a
8.6475
Å
晶胞参数 b
10.1734
Å
晶胞参数 c
10.4527
Å
α 角
118.85
°
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
KNdH2S2O9
K
4.00 · 6.7%
Nd
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
0.0064
eV/atom
形成能
-2.4006
eV/atom
校正后总能量
-404.9679
eV
原始总能量
-374.3777
eV
电子结构
间接带隙
5.5826
eV
直接带隙
5.5826
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D2E9_12_spg14
分解产物
KNd(SO4)2 H2O
计算时间
2024-10-05 01:23:25
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: agm005277754).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005277754
data_agm005277754
_cell_length_a 8.64748
_cell_length_b 10.17343
_cell_length_c 10.45270
_cell_angle_alpha 118.85423
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 805.40726
_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 0.68486 0.21374 0.69196 1.00000
K2 K 0.18486 0.78626 0.80804 1.00000
K3 K 0.31514 0.78626 0.30804 1.00000
K4 K 0.81514 0.21374 0.19196 1.00000
Nd1 Nd 0.84006 0.73433 0.46683 1.00000
Nd2 Nd 0.34006 0.26567 0.03317 1.00000
Nd3 Nd 0.15994 0.26567 0.53317 1.00000
Nd4 Nd 0.65994 0.73433 0.96683 1.00000
H1 H 0.49527 0.59838 0.41301 1.00000
H2 H 0.99527 0.40162 0.08699 1.00000
H3 H 0.50473 0.40162 0.58699 1.00000
H4 H 0.00473 0.59838 0.91301 1.00000
H5 H 0.51668 0.72867 0.57480 1.00000
H6 H 0.01668 0.27133 0.92520 1.00000
H7 H 0.48332 0.27133 0.42520 1.00000
H8 H 0.98332 0.72867 0.07480 1.00000
S1 S 0.18364 0.48092 0.39110 1.00000
S2 S 0.68364 0.51908 0.10890 1.00000
S3 S 0.81636 0.51908 0.60890 1.00000
S4 S 0.31636 0.48092 0.89110 1.00000
S5 S 0.87023 0.95045 0.32290 1.00000
S6 S 0.37023 0.04955 0.17710 1.00000
S7 S 0.12977 0.04955 0.67710 1.00000
S8 S 0.62977 0.95045 0.82290 1.00000
O1 O 0.31772 0.46553 0.29397 1.00000
O2 O 0.81772 0.53447 0.20603 1.00000
O3 O 0.68228 0.53447 0.70603 1.00000
O4 O 0.18228 0.46553 0.79397 1.00000
O5 O 0.07886 0.59493 0.38890 1.00000
O6 O 0.57886 0.40507 0.11110 1.00000
O7 O 0.92114 0.40507 0.61110 1.00000
O8 O 0.42114 0.59493 0.88890 1.00000
O9 O 0.10543 0.33175 0.33419 1.00000
O10 O 0.60543 0.66825 0.16581 1.00000
O11 O 0.89457 0.66825 0.66581 1.00000
O12 O 0.39457 0.33175 0.83419 1.00000
O13 O 0.23782 0.52415 0.54110 1.00000
O14 O 0.73782 0.47585 0.95890 1.00000
O15 O 0.76218 0.47585 0.45890 1.00000
O16 O 0.26218 0.52415 0.04110 1.00000
O17 O 0.78742 0.93322 0.19147 1.00000
O18 O 0.28742 0.06678 0.30853 1.00000
O19 O 0.21258 0.06678 0.80853 1.00000
O20 O 0.71258 0.93322 0.69147 1.00000
O21 O 0.95324 0.09601 0.38790 1.00000
O22 O 0.45324 0.90399 0.11210 1.00000
O23 O 0.04676 0.90399 0.61210 1.00000
O24 O 0.54676 0.09601 0.88790 1.00000
O25 O 0.75953 0.94874 0.43241 1.00000
O26 O 0.25953 0.05126 0.06759 1.00000
O27 O 0.24047 0.05126 0.56759 1.00000
O28 O 0.74047 0.94874 0.93241 1.00000
O29 O 0.97840 0.82098 0.28299 1.00000
O30 O 0.47840 0.17902 0.21701 1.00000
O31 O 0.02160 0.17902 0.71701 1.00000
O32 O 0.52160 0.82098 0.78299 1.00000
O33 O 0.54255 0.69788 0.47185 1.00000
O34 O 0.04255 0.30212 0.02815 1.00000
O35 O 0.45745 0.30212 0.52815 1.00000
O36 O 0.95745 0.69788 0.97185 1.00000
