InH10N3O14
Alexandria ALEXAlex-ID: agm005227631 · 空间群: C2/c (#15)
基础信息
化学式
InH10N3O14
Alex-ID
agm005227631
元素数
4
位点数
56
空间群
C2/c (#15)
晶系
monoclinic
体积
578.78
ų
晶胞参数 a
7.0510
Å
晶胞参数 b
7.0510
Å
晶胞参数 c
11.7211
Å
α 角
88.17
°
β 角
88.17
°
γ 角
83.80
°
组成
元素组成（原子分数）
组成信息
化学式
InH10N3O14
In
2.00 · 3.6%
H
20.00 · 35.7%
N
6.00 · 10.7%
O
28.00 · 50.0%
能量与稳定性
凸包上方能量
0.0070
eV/atom
形成能
-1.2508
eV/atom
校正后总能量
-326.9217
eV
原始总能量
-307.2576
eV
电子结构
间接带隙
3.5965
eV
直接带隙
3.5998
eV
费米能级态密度
0.0000
总磁矩
0.2254
μB
其他信息
原型 ID
AB3C10D14_2_spg15
分解产物
InH12(NO5)3 InH6(NO4)3
计算时间
2023-05-21 08:19:11.489644
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: agm005227631).
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 agm005227631
data_agm005227631
_cell_length_a 7.05098
_cell_length_b 7.05098
_cell_length_c 11.72109
_cell_angle_alpha 88.16549
_cell_angle_beta 88.16549
_cell_angle_gamma 83.79855
_cell_volume 578.78355
_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
In1 In 0.18063 0.81937 0.75000 1.00000
In2 In 0.81937 0.18063 0.25000 1.00000
H1 H 0.90145 0.59698 0.70589 1.00000
H2 H 0.40302 0.09855 0.79411 1.00000
H3 H 0.09855 0.40302 0.29411 1.00000
H4 H 0.59698 0.90145 0.20589 1.00000
H5 H 0.90256 0.59574 0.84321 1.00000
H6 H 0.40426 0.09744 0.65679 1.00000
H7 H 0.09744 0.40426 0.15679 1.00000
H8 H 0.59574 0.90256 0.34321 1.00000
H9 H 0.24185 0.89971 0.98160 1.00000
H10 H 0.10029 0.75815 0.51840 1.00000
H11 H 0.75815 0.10029 0.01840 1.00000
H12 H 0.89971 0.24185 0.48160 1.00000
H13 H 0.24663 0.66499 0.97719 1.00000
H14 H 0.33501 0.75337 0.52281 1.00000
H15 H 0.75337 0.33501 0.02281 1.00000
H16 H 0.66499 0.24663 0.47719 1.00000
H17 H 0.52451 0.57780 0.69456 1.00000
H18 H 0.42220 0.47549 0.80544 1.00000
H19 H 0.47549 0.42220 0.30544 1.00000
H20 H 0.57780 0.52451 0.19456 1.00000
N1 N 0.88515 0.11485 0.75000 1.00000
N2 N 0.11485 0.88515 0.25000 1.00000
N3 N 0.72279 0.70789 0.50839 1.00000
N4 N 0.29211 0.27721 0.99161 1.00000
N5 N 0.27721 0.29211 0.49161 1.00000
N6 N 0.70789 0.72279 0.00839 1.00000
O1 O 0.98608 0.59956 0.77210 1.00000
O2 O 0.40044 0.01392 0.72790 1.00000
O3 O 0.01392 0.40044 0.22790 1.00000
O4 O 0.59956 0.98608 0.27210 1.00000
O5 O 0.24304 0.78764 0.93276 1.00000
O6 O 0.21236 0.75696 0.56724 1.00000
O7 O 0.75696 0.21236 0.06724 1.00000
O8 O 0.78764 0.24304 0.43276 1.00000
O9 O 0.41548 0.58452 0.75000 1.00000
O10 O 0.58452 0.41548 0.25000 1.00000
O11 O 0.75443 0.24557 0.75000 1.00000
O12 O 0.24557 0.75443 0.25000 1.00000
O13 O 0.01041 0.09467 0.82828 1.00000
O14 O 0.90533 0.98959 0.67172 1.00000
O15 O 0.98959 0.90533 0.17172 1.00000
O16 O 0.09467 0.01041 0.32828 1.00000
O17 O 0.87491 0.74125 0.45777 1.00000
O18 O 0.25875 0.12509 0.04223 1.00000
O19 O 0.12509 0.25875 0.54223 1.00000
O20 O 0.74125 0.87491 0.95777 1.00000
O21 O 0.72193 0.61479 0.60311 1.00000
O22 O 0.38521 0.27807 0.89689 1.00000
O23 O 0.27807 0.38521 0.39689 1.00000
O24 O 0.61479 0.72193 0.10311 1.00000
O25 O 0.56332 0.76743 0.46287 1.00000
O26 O 0.23257 0.43668 0.03713 1.00000
O27 O 0.43668 0.23257 0.53713 1.00000
O28 O 0.76743 0.56332 0.96287 1.00000
