Sr14InP11
Alexandria ALEXAlex-ID: agm008126752 · 空间群: I4_1/acd (#142)
基础信息
化学式
Sr14InP11
Alex-ID
agm008126752
元素数
3
位点数
104
空间群
I4_1/acd (#142)
晶系
tetragonal
体积
2,905.40
ų
晶胞参数 a
15.9225
Å
晶胞参数 b
15.9225
Å
晶胞参数 c
15.9225
Å
α 角
118.77
°
β 角
118.77
°
γ 角
92.15
°
组成
元素组成（原子分数）
组成信息
化学式
Sr14InP11
Sr
56.00 · 53.8%
In
4.00 · 3.8%
P
44.00 · 42.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.0418
eV/atom
校正后总能量
-452.0696
eV
原始总能量
-452.0695
eV
电子结构
间接带隙
1.0066
eV
直接带隙
1.0066
eV
费米能级态密度
-0.0926
总磁矩
0.0000
μB
其他信息
原型 ID
AB11C14_0_spg142
分解产物
Sr14InP11
计算时间
2024-12-01 01:10:58.965746
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: agm008126752).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008126752
data_agm008126752
_cell_length_a 15.92246
_cell_length_b 15.92246
_cell_length_c 15.92246
_cell_angle_alpha 118.76678
_cell_angle_beta 118.76678
_cell_angle_gamma 92.14960
_cell_volume 2905.39601
_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
Sr1 Sr 0.35144 0.68167 0.97326 1.00000
Sr2 Sr 0.62819 0.45842 0.52674 1.00000
Sr3 Sr 0.59162 0.22353 0.72254 1.00000
Sr4 Sr 0.11908 0.25099 0.77746 1.00000
Sr5 Sr 0.43167 0.95842 0.83023 1.00000
Sr6 Sr 0.85144 0.87819 0.66977 1.00000
Sr7 Sr 0.12819 0.60144 0.16977 1.00000
Sr8 Sr 0.20842 0.18167 0.33023 1.00000
Sr9 Sr 0.00629 0.15769 0.89703 1.00000
Sr10 Sr 0.97353 0.75099 0.13191 1.00000
Sr11 Sr 0.35926 0.01066 0.60297 1.00000
Sr12 Sr 0.09162 0.36908 0.36809 1.00000
Sr13 Sr 0.34231 0.49371 0.10297 1.00000
Sr14 Sr 0.70842 0.37819 0.02674 1.00000
Sr15 Sr 0.48934 0.14074 0.39703 1.00000
Sr16 Sr 0.61908 0.84162 0.86809 1.00000
Sr17 Sr 0.62500 0.72466 0.59966 1.00000
Sr18 Sr 0.93167 0.10144 0.47326 1.00000
Sr19 Sr 0.00099 0.72353 0.63191 1.00000
Sr20 Sr 0.27534 0.87500 0.90034 1.00000
Sr21 Sr 0.85926 0.25629 0.34860 1.00000
Sr22 Sr 0.76066 0.65769 0.15140 1.00000
Sr23 Sr 0.77534 0.87500 0.40034 1.00000
Sr24 Sr 0.62500 0.22466 0.09966 1.00000
Sr25 Sr 0.90769 0.51066 0.65140 1.00000
Sr26 Sr 0.27647 0.90838 0.27746 1.00000
Sr27 Sr 0.50099 0.86908 0.27746 1.00000
Sr28 Sr 0.50629 0.60926 0.84860 1.00000
Sr29 Sr 0.24371 0.64074 0.65140 1.00000
Sr30 Sr 0.24901 0.38092 0.22254 1.00000
Sr31 Sr 0.47353 0.34162 0.22254 1.00000
Sr32 Sr 0.84231 0.73934 0.84860 1.00000
Sr33 Sr 0.12500 0.02534 0.40034 1.00000
Sr34 Sr 0.97466 0.37500 0.09966 1.00000
Sr35 Sr 0.98934 0.59231 0.34860 1.00000
Sr36 Sr 0.89074 0.99371 0.15140 1.00000
Sr37 Sr 0.47466 0.37500 0.59966 1.00000
Sr38 Sr 0.74901 0.52647 0.86809 1.00000
Sr39 Sr 0.81833 0.14856 0.02674 1.00000
Sr40 Sr 0.12500 0.52534 0.90034 1.00000
Sr41 Sr 0.13092 0.40838 0.63191 1.00000
Sr42 Sr 0.26066 0.10926 0.10297 1.00000
Sr43 Sr 0.04158 0.87181 0.47326 1.00000
Sr44 Sr 0.40769 0.75629 0.39703 1.00000
Sr45 Sr 0.65838 0.88092 0.13191 1.00000
Sr46 Sr 0.39074 0.23934 0.89703 1.00000
Sr47 Sr 0.77647 0.49901 0.36809 1.00000
Sr48 Sr 0.74371 0.09231 0.60297 1.00000
Sr49 Sr 0.54158 0.06833 0.16977 1.00000
Sr50 Sr 0.62181 0.64856 0.33023 1.00000
Sr51 Sr 0.89856 0.37181 0.83023 1.00000
Sr52 Sr 0.31833 0.29158 0.66977 1.00000
Sr53 Sr 0.63092 0.99901 0.72254 1.00000
Sr54 Sr 0.15838 0.02647 0.77746 1.00000
Sr55 Sr 0.12181 0.79158 0.97326 1.00000
Sr56 Sr 0.39856 0.56833 0.52674 1.00000
In1 In 0.25000 0.75000 0.50000 1.00000
In2 In 0.75000 0.25000 0.50000 1.00000
In3 In 0.50000 0.50000 0.00000 1.00000
In4 In 0.00000 0.00000 0.00000 1.00000
P1 P 0.29276 0.69579 0.14526 1.00000
P2 P 0.39750 0.30053 0.35474 1.00000
P3 P 0.89750 0.54276 0.09696 1.00000
P4 P 0.05053 0.19579 0.40304 1.00000
P5 P 0.18143 0.82122 0.36771 1.00000
P6 P 0.06372 0.20351 0.13229 1.00000
P7 P 0.56372 0.43143 0.86021 1.00000
P8 P 0.95351 0.32122 0.63979 1.00000
P9 P 0.57122 0.70351 0.13979 1.00000
P10 P 0.68143 0.31372 0.36021 1.00000
P11 P 0.86904 0.36904 0.23808 1.00000
P12 P 0.75000 0.75000 0.00000 1.00000
P13 P 0.61904 0.61904 0.73808 1.00000
P14 P 0.44579 0.80053 0.90304 1.00000
P15 P 0.79276 0.64750 0.59696 1.00000
P16 P 0.45351 0.81372 0.63229 1.00000
P17 P 0.07122 0.93143 0.86771 1.00000
P18 P 0.38096 0.11904 0.00000 1.00000
P19 P 0.63096 0.86904 0.50000 1.00000
P20 P 0.80421 0.20724 0.85474 1.00000
P21 P 0.19947 0.10250 0.64526 1.00000
P22 P 0.25000 0.25000 0.00000 1.00000
P23 P 0.50000 0.00000 0.50000 1.00000
P24 P 0.55053 0.14750 0.85474 1.00000
P25 P 0.94579 0.04276 0.64526 1.00000
P26 P 0.11904 0.38096 0.00000 1.00000
P27 P 0.36904 0.13096 0.50000 1.00000
P28 P 0.67878 0.31857 0.63229 1.00000
P29 P 0.29649 0.43628 0.86771 1.00000
P30 P 0.95724 0.60250 0.90304 1.00000
P31 P 0.30421 0.44947 0.59696 1.00000
P32 P 0.13096 0.63096 0.76192 1.00000
P33 P 0.00000 0.50000 0.50000 1.00000
P34 P 0.88096 0.88096 0.26192 1.00000
P35 P 0.06857 0.93628 0.13979 1.00000
P36 P 0.17878 0.54649 0.36021 1.00000
P37 P 0.79649 0.92878 0.86021 1.00000
P38 P 0.18628 0.81857 0.63979 1.00000
P39 P 0.68628 0.04649 0.36771 1.00000
P40 P 0.56857 0.42878 0.13229 1.00000
P41 P 0.69947 0.05421 0.09696 1.00000
P42 P 0.85250 0.70724 0.40304 1.00000
P43 P 0.35250 0.94947 0.14526 1.00000
P44 P 0.45724 0.55421 0.35474 1.00000
