Sr12Ir3F5
Alexandria ALEXAlex-ID: agm001818697 · 空间群: Ia-3d (#230)
基础信息
化学式
Sr12Ir3F5
Alex-ID
agm001818697
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,323.82
ų
晶胞参数 a
14.4524
Å
晶胞参数 b
14.4524
Å
晶胞参数 c
14.4524
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Sr12Ir3F5
Ir
12.00 · 15.0%
F
20.00 · 25.0%
Sr
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1653
eV/atom
形成能
-1.5502
eV/atom
校正后总能量
-339.8529
eV
原始总能量
-339.8529
eV
电子结构
间接带隙
0.0280
eV
直接带隙
0.0390
eV
费米能级态密度
49.1193
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
SrIr Sr4Ir SrF2
计算时间
2021-07-23 17:22:12.736202
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: agm001818697).
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 agm001818697
data_agm001818697
_cell_length_a 14.45245
_cell_length_b 14.45245
_cell_length_c 14.45245
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2323.81991
_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
Ir1 Ir 0.75000 0.37500 0.12500 1.00000
Ir2 Ir 0.87500 0.75000 0.12500 1.00000
Ir3 Ir 0.37500 0.75000 0.62500 1.00000
Ir4 Ir 0.25000 0.12500 0.37500 1.00000
Ir5 Ir 0.87500 0.12500 0.25000 1.00000
Ir6 Ir 0.37500 0.62500 0.25000 1.00000
Ir7 Ir 0.62500 0.37500 0.75000 1.00000
Ir8 Ir 0.12500 0.87500 0.75000 1.00000
Ir9 Ir 0.75000 0.87500 0.62500 1.00000
Ir10 Ir 0.62500 0.25000 0.37500 1.00000
Ir11 Ir 0.12500 0.25000 0.87500 1.00000
Ir12 Ir 0.25000 0.62500 0.87500 1.00000
F1 F 0.12500 0.37500 0.25000 1.00000
F2 F 0.00000 0.50000 0.00000 1.00000
F3 F 0.00000 0.00000 0.00000 1.00000
F4 F 0.37500 0.25000 0.12500 1.00000
F5 F 0.50000 0.00000 0.50000 1.00000
F6 F 0.50000 0.50000 0.00000 1.00000
F7 F 0.12500 0.75000 0.37500 1.00000
F8 F 0.75000 0.12500 0.87500 1.00000
F9 F 0.75000 0.62500 0.37500 1.00000
F10 F 0.37500 0.12500 0.75000 1.00000
F11 F 0.62500 0.87500 0.25000 1.00000
F12 F 0.50000 0.50000 0.50000 1.00000
F13 F 0.50000 0.00000 0.00000 1.00000
F14 F 0.00000 0.00000 0.50000 1.00000
F15 F 0.25000 0.37500 0.62500 1.00000
F16 F 0.25000 0.87500 0.12500 1.00000
F17 F 0.00000 0.50000 0.50000 1.00000
F18 F 0.87500 0.25000 0.62500 1.00000
F19 F 0.62500 0.75000 0.87500 1.00000
F20 F 0.87500 0.62500 0.75000 1.00000
Sr1 Sr 0.71591 0.12874 0.03331 1.00000
Sr2 Sr 0.31740 0.53331 0.40457 1.00000
Sr3 Sr 0.96669 0.37126 0.28409 1.00000
Sr4 Sr 0.53331 0.21591 0.12874 1.00000
Sr5 Sr 0.58717 0.71591 0.68260 1.00000
Sr6 Sr 0.96669 0.59543 0.18260 1.00000
Sr7 Sr 0.31740 0.78409 0.41283 1.00000
Sr8 Sr 0.09543 0.91283 0.12874 1.00000
Sr9 Sr 0.59543 0.96669 0.68260 1.00000
Sr10 Sr 0.71591 0.58717 0.18260 1.00000
Sr11 Sr 0.78409 0.46669 0.37126 1.00000
Sr12 Sr 0.81740 0.90457 0.03331 1.00000
Sr13 Sr 0.12874 0.71591 0.53331 1.00000
Sr14 Sr 0.37126 0.40457 0.08717 1.00000
Sr15 Sr 0.08717 0.90457 0.37126 1.00000
Sr16 Sr 0.41283 0.12874 0.59543 1.00000
Sr17 Sr 0.08717 0.18260 0.21591 1.00000
Sr18 Sr 0.46669 0.68260 0.09543 1.00000
Sr19 Sr 0.81740 0.91283 0.28409 1.00000
Sr20 Sr 0.12874 0.41283 0.09543 1.00000
Sr21 Sr 0.37126 0.96669 0.78409 1.00000
Sr22 Sr 0.59543 0.62874 0.41283 1.00000
Sr23 Sr 0.90457 0.81740 0.53331 1.00000
Sr24 Sr 0.78409 0.31740 0.91283 1.00000
Sr25 Sr 0.40457 0.37126 0.58717 1.00000
Sr26 Sr 0.09543 0.18260 0.46669 1.00000
Sr27 Sr 0.21591 0.68260 0.08717 1.00000
Sr28 Sr 0.18260 0.08717 0.71591 1.00000
Sr29 Sr 0.62874 0.03331 0.21591 1.00000
Sr30 Sr 0.87126 0.58717 0.90457 1.00000
Sr31 Sr 0.53331 0.31740 0.90457 1.00000
Sr32 Sr 0.58717 0.87126 0.40457 1.00000
Sr33 Sr 0.91283 0.81740 0.78409 1.00000
Sr34 Sr 0.91283 0.09543 0.62874 1.00000
Sr35 Sr 0.87126 0.28409 0.46669 1.00000
Sr36 Sr 0.18260 0.09543 0.96669 1.00000
Sr37 Sr 0.62874 0.59543 0.91283 1.00000
Sr38 Sr 0.40457 0.03331 0.31740 1.00000
Sr39 Sr 0.28409 0.41283 0.81740 1.00000
Sr40 Sr 0.21591 0.53331 0.62874 1.00000
Sr41 Sr 0.90457 0.08717 0.87126 1.00000
Sr42 Sr 0.68260 0.21591 0.58717 1.00000
Sr43 Sr 0.46669 0.78409 0.87126 1.00000
Sr44 Sr 0.03331 0.40457 0.81740 1.00000
Sr45 Sr 0.41283 0.28409 0.31740 1.00000
Sr46 Sr 0.03331 0.62874 0.71591 1.00000
Sr47 Sr 0.68260 0.46669 0.59543 1.00000
Sr48 Sr 0.28409 0.87126 0.96669 1.00000
