K14In4O13
Alexandria ALEXAlex-ID: agm005234071 · 空间群: P2_1/c (#14)
基础信息
化学式
K14In4O13
Alex-ID
agm005234071
元素数
3
位点数
62
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,332.04
ų
晶胞参数 a
31.8197
Å
晶胞参数 b
6.9247
Å
晶胞参数 c
6.9225
Å
α 角
60.84
°
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
K14In4O13
K
28.00 · 45.2%
In
8.00 · 12.9%
O
26.00 · 41.9%
能量与稳定性
凸包上方能量
0.0017
eV/atom
形成能
-1.6626
eV/atom
校正后总能量
-285.0102
eV
原始总能量
-266.7506
eV
电子结构
间接带隙
1.8458
eV
直接带隙
1.8458
eV
费米能级态密度
0.0000
总磁矩
1.4442
μB
其他信息
原型 ID
A4B13C14_0_spg14
分解产物
K8In2O7 K3InO3
计算时间
2023-01-01 22:41:50.853678
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: agm005234071).
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 agm005234071
data_agm005234071
_cell_length_a 31.81973
_cell_length_b 6.92469
_cell_length_c 6.92255
_cell_angle_alpha 60.84213
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1332.03803
_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 0.21818 0.70753 0.05341 1.00000
K2 K 0.28182 0.70753 0.55341 1.00000
K3 K 0.00080 0.27002 0.96059 1.00000
K4 K 0.27486 0.27427 0.43983 1.00000
K5 K 0.44763 0.15859 0.00013 1.00000
K6 K 0.10995 0.75909 0.03860 1.00000
K7 K 0.50080 0.72998 0.53941 1.00000
K8 K 0.94763 0.84141 0.49987 1.00000
K9 K 0.61187 0.70763 0.53783 1.00000
K10 K 0.71818 0.29247 0.44659 1.00000
K11 K 0.11187 0.29237 0.96217 1.00000
K12 K 0.65852 0.13460 0.00492 1.00000
K13 K 0.55237 0.84141 0.99987 1.00000
K14 K 0.60995 0.24091 0.46140 1.00000
K15 K 0.77486 0.72573 0.06017 1.00000
K16 K 0.99920 0.72998 0.03941 1.00000
K17 K 0.49920 0.27002 0.46059 1.00000
K18 K 0.39005 0.75909 0.53860 1.00000
K19 K 0.15852 0.86540 0.49508 1.00000
K20 K 0.72514 0.72573 0.56017 1.00000
K21 K 0.05237 0.15859 0.50013 1.00000
K22 K 0.88813 0.70763 0.03783 1.00000
K23 K 0.89005 0.24091 0.96140 1.00000
K24 K 0.84148 0.13460 0.50492 1.00000
K25 K 0.78182 0.29247 0.94659 1.00000
K26 K 0.22514 0.27427 0.93983 1.00000
K27 K 0.34148 0.86540 0.99508 1.00000
K28 K 0.38813 0.29237 0.46217 1.00000
In1 In 0.33444 0.34181 0.00144 1.00000
In2 In 0.94480 0.32697 0.49912 1.00000
In3 In 0.66556 0.65819 0.99856 1.00000
In4 In 0.55520 0.32697 0.99912 1.00000
In5 In 0.05520 0.67303 0.50088 1.00000
In6 In 0.16556 0.34181 0.50144 1.00000
In7 In 0.44480 0.67303 0.00088 1.00000
In8 In 0.83444 0.65819 0.49856 1.00000
O1 O 0.67109 0.95807 0.70758 1.00000
O2 O 0.17319 0.31655 0.21507 1.00000
O3 O 0.60394 0.53368 0.00398 1.00000
O4 O 0.94209 0.02794 0.78854 1.00000
O5 O 0.10394 0.46632 0.49602 1.00000
O6 O 0.21037 0.56528 0.49768 1.00000
O7 O 0.94241 0.32043 0.20508 1.00000
O8 O 0.71037 0.43472 0.00232 1.00000
O9 O 0.44209 0.97206 0.71146 1.00000
O10 O 0.32681 0.31655 0.71507 1.00000
O11 O 0.55759 0.32043 0.70508 1.00000
O12 O 0.05791 0.97206 0.21146 1.00000
O13 O 0.44241 0.67957 0.29492 1.00000
O14 O 0.17109 0.04193 0.79242 1.00000
O15 O 0.55791 0.02794 0.28854 1.00000
O16 O 0.89606 0.53368 0.50398 1.00000
O17 O 0.32891 0.04193 0.29242 1.00000
O18 O 0.00000 0.50000 0.50000 1.00000
O19 O 0.82891 0.95807 0.20758 1.00000
O20 O 0.82681 0.68345 0.78493 1.00000
O21 O 0.28963 0.56528 0.99768 1.00000
O22 O 0.39606 0.46632 0.99602 1.00000
O23 O 0.05759 0.67957 0.79492 1.00000
O24 O 0.50000 0.50000 0.00000 1.00000
O25 O 0.78963 0.43472 0.50232 1.00000
O26 O 0.67319 0.68345 0.28493 1.00000
