Y5IrBr9
Alexandria ALEXAlex-ID: agm005240955 · 空间群: I4_1/a (#88)
基础信息
化学式
Y5IrBr9
Alex-ID
agm005240955
元素数
3
位点数
120
空间群
I4_1/a (#88)
晶系
tetragonal
体积
3,894.56
ų
晶胞参数 a
12.9922
Å
晶胞参数 b
12.9922
Å
晶胞参数 c
24.8342
Å
α 角
105.16
°
β 角
105.16
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Y5IrBr9
Y
40.00 · 33.3%
Ir
8.00 · 6.7%
Br
72.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.6751
eV/atom
校正后总能量
-650.8752
eV
原始总能量
-650.8752
eV
电子结构
间接带隙
0.6868
eV
直接带隙
0.6879
eV
费米能级态密度
-3.4899
总磁矩
0.0000
μB
其他信息
原型 ID
AB5C9_12_spg88
分解产物
Y5IrBr9
计算时间
2023-04-28 06:04:59.786187
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: agm005240955).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005240955
data_agm005240955
_cell_length_a 12.99218
_cell_length_b 12.99218
_cell_length_c 24.83421
_cell_angle_alpha 105.16374
_cell_angle_beta 105.16374
_cell_angle_gamma 90.00000
_cell_volume 3894.56312
_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
Y1 Y 0.08447 0.43003 0.07818 1.00000
Y2 Y 0.99371 0.14815 0.07818 1.00000
Y3 Y 0.93003 0.49371 0.57818 1.00000
Y4 Y 0.64815 0.58447 0.57818 1.00000
Y5 Y 0.91553 0.56997 0.92182 1.00000
Y6 Y 0.00629 0.85185 0.92182 1.00000
Y7 Y 0.06997 0.50629 0.42182 1.00000
Y8 Y 0.35185 0.41553 0.42182 1.00000
Y9 Y 0.21067 0.57243 0.31791 1.00000
Y10 Y 0.10724 0.24548 0.31791 1.00000
Y11 Y 0.07243 0.60724 0.81791 1.00000
Y12 Y 0.74548 0.71067 0.81791 1.00000
Y13 Y 0.78933 0.42757 0.68209 1.00000
Y14 Y 0.89276 0.75452 0.68209 1.00000
Y15 Y 0.92757 0.39276 0.18209 1.00000
Y16 Y 0.25452 0.28933 0.18209 1.00000
Y17 Y 0.32076 0.58183 0.19218 1.00000
Y18 Y 0.87142 0.11035 0.19218 1.00000
Y19 Y 0.08183 0.37142 0.69218 1.00000
Y20 Y 0.61035 0.82076 0.69218 1.00000
Y21 Y 0.67924 0.41817 0.80782 1.00000
Y22 Y 0.12858 0.88965 0.80782 1.00000
Y23 Y 0.91817 0.62858 0.30782 1.00000
Y24 Y 0.38965 0.17924 0.30782 1.00000
Y25 Y 0.95119 0.33490 0.81061 1.00000
Y26 Y 0.85942 0.97571 0.81061 1.00000
Y27 Y 0.83490 0.35942 0.31061 1.00000
Y28 Y 0.47571 0.45119 0.31061 1.00000
Y29 Y 0.04881 0.66510 0.18939 1.00000
Y30 Y 0.14058 0.02429 0.18939 1.00000
Y31 Y 0.16510 0.64058 0.68939 1.00000
Y32 Y 0.52429 0.54881 0.68939 1.00000
Y33 Y 0.58377 0.93477 0.06643 1.00000
Y34 Y 0.48266 0.63165 0.06643 1.00000
Y35 Y 0.43477 0.98266 0.56643 1.00000
Y36 Y 0.13165 0.08377 0.56643 1.00000
Y37 Y 0.41623 0.06523 0.93357 1.00000
Y38 Y 0.51734 0.36835 0.93357 1.00000
Y39 Y 0.56523 0.01734 0.43357 1.00000
Y40 Y 0.86835 0.91623 0.43357 1.00000
Ir1 Ir 0.13874 0.47683 0.19616 1.00000
Ir2 Ir 0.05742 0.21933 0.19616 1.00000
Ir3 Ir 0.97683 0.55742 0.69616 1.00000
Ir4 Ir 0.71933 0.63874 0.69616 1.00000
Ir5 Ir 0.86126 0.52317 0.80384 1.00000
Ir6 Ir 0.94258 0.78067 0.80384 1.00000
Ir7 Ir 0.02317 0.44258 0.30384 1.00000
Ir8 Ir 0.28067 0.36126 0.30384 1.00000
Br1 Br 0.28152 0.52851 0.06578 1.00000
Br2 Br 0.78426 0.03727 0.06578 1.00000
Br3 Br 0.02851 0.28426 0.56578 1.00000
Br4 Br 0.53727 0.78152 0.56578 1.00000
Br5 Br 0.71848 0.47149 0.93422 1.00000
Br6 Br 0.21574 0.96273 0.93422 1.00000
Br7 Br 0.97149 0.71574 0.43422 1.00000
Br8 Br 0.46273 0.21848 0.43422 1.00000
Br9 Br 0.39960 0.72990 0.68582 1.00000
Br10 Br 0.28622 0.45592 0.68582 1.00000
Br11 Br 0.22990 0.78622 0.18582 1.00000
Br12 Br 0.95592 0.89960 0.18582 1.00000
Br13 Br 0.60040 0.27010 0.31418 1.00000
Br14 Br 0.71378 0.54408 0.31418 1.00000
Br15 Br 0.77010 0.21378 0.81418 1.00000
Br16 Br 0.04408 0.10040 0.81418 1.00000
Br17 Br 0.02238 0.38298 0.93772 1.00000
Br18 Br 0.91534 0.05474 0.93772 1.00000
Br19 Br 0.88298 0.41534 0.43772 1.00000
Br20 Br 0.55474 0.52238 0.43772 1.00000
Br21 Br 0.97762 0.61702 0.06228 1.00000
Br22 Br 0.08466 0.94526 0.06228 1.00000
Br23 Br 0.11702 0.58466 0.56228 1.00000
Br24 Br 0.44526 0.47762 0.56228 1.00000
Br25 Br 0.27316 0.62700 0.45101 1.00000
Br26 Br 0.17785 0.32401 0.45101 1.00000
Br27 Br 0.12700 0.67785 0.95101 1.00000
Br28 Br 0.82401 0.77316 0.95101 1.00000
Br29 Br 0.72684 0.37300 0.54899 1.00000
Br30 Br 0.82215 0.67599 0.54899 1.00000
Br31 Br 0.87300 0.32215 0.04899 1.00000
Br32 Br 0.17599 0.22684 0.04899 1.00000
Br33 Br 0.89206 0.14496 0.31499 1.00000
Br34 Br 0.42293 0.67002 0.31499 1.00000
Br35 Br 0.64496 0.92293 0.81499 1.00000
Br36 Br 0.17002 0.39206 0.81499 1.00000
Br37 Br 0.10794 0.85504 0.68501 1.00000
Br38 Br 0.57707 0.32998 0.68501 1.00000
Br39 Br 0.35504 0.07707 0.18501 1.00000
Br40 Br 0.82998 0.60794 0.18501 1.00000
Br41 Br 0.90369 0.22779 0.68722 1.00000
Br42 Br 0.78353 0.95942 0.68722 1.00000
Br43 Br 0.72779 0.28353 0.18722 1.00000
Br44 Br 0.45942 0.40369 0.18722 1.00000
Br45 Br 0.09631 0.77221 0.31278 1.00000
Br46 Br 0.21647 0.04058 0.31278 1.00000
Br47 Br 0.27221 0.71647 0.81278 1.00000
Br48 Br 0.54058 0.59631 0.81278 1.00000
Br49 Br 0.66382 0.99707 0.18396 1.00000
Br50 Br 0.52014 0.68689 0.18396 1.00000
Br51 Br 0.49707 0.02014 0.68396 1.00000
Br52 Br 0.18689 0.16382 0.68396 1.00000
Br53 Br 0.33618 0.00293 0.81604 1.00000
Br54 Br 0.47986 0.31311 0.81604 1.00000
Br55 Br 0.50293 0.97986 0.31604 1.00000
Br56 Br 0.81311 0.83618 0.31604 1.00000
Br57 Br 0.52884 0.88352 0.94297 1.00000
Br58 Br 0.41413 0.55946 0.94297 1.00000
Br59 Br 0.38352 0.91413 0.44297 1.00000
Br60 Br 0.05946 0.02884 0.44297 1.00000
Br61 Br 0.47116 0.11648 0.05703 1.00000
Br62 Br 0.58587 0.44054 0.05703 1.00000
Br63 Br 0.61648 0.08587 0.55703 1.00000
Br64 Br 0.94054 0.97116 0.55703 1.00000
Br65 Br 0.76613 0.10711 0.43880 1.00000
Br66 Br 0.67267 0.83169 0.43880 1.00000
Br67 Br 0.60711 0.17267 0.93880 1.00000
Br68 Br 0.33169 0.26613 0.93880 1.00000
Br69 Br 0.23387 0.89289 0.56120 1.00000
Br70 Br 0.32733 0.16831 0.56120 1.00000
Br71 Br 0.39289 0.82733 0.06120 1.00000
Br72 Br 0.66831 0.73387 0.06120 1.00000
