In2Br3
Alexandria ALEXAlex-ID: agm005290812 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
In2Br3
Alex-ID
agm005290812
元素数
2
位点数
80
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
2,998.12
ų
晶胞参数 a
13.1534
Å
晶胞参数 b
13.4853
Å
晶胞参数 c
16.9025
Å
α 角
90.00
°
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
In2Br3
In
32.00 · 40.0%
Br
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.7251
eV/atom
校正后总能量
-226.9315
eV
原始总能量
-226.9315
eV
电子结构
间接带隙
2.1231
eV
直接带隙
2.1268
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B3_211_spg19
分解产物
In2Br3
计算时间
2023-03-17 06:12:43.480830
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: agm005290812).
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 agm005290812
data_agm005290812
_cell_length_a 13.15340
_cell_length_b 13.48532
_cell_length_c 16.90247
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00002
_cell_angle_gamma 90.00000
_cell_volume 2998.12198
_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 0.77259 0.80733 0.73535 1.00000
In2 In 0.79184 0.51384 0.24653 1.00000
In3 In 0.86688 0.19513 0.66920 1.00000
In4 In 0.87167 0.19625 0.83433 1.00000
In5 In 0.88848 0.50481 0.94188 1.00000
In6 In 0.92112 0.90086 0.05757 1.00000
In7 In 0.90632 0.90711 0.43507 1.00000
In8 In 0.94345 0.65518 0.24742 1.00000
In9 In 0.05655 0.15518 0.25258 1.00000
In10 In 0.09368 0.40711 0.06493 1.00000
In11 In 0.07888 0.40086 0.44243 1.00000
In12 In 0.11152 0.00481 0.55812 1.00000
In13 In 0.12833 0.69625 0.66567 1.00000
In14 In 0.13312 0.69513 0.83080 1.00000
In15 In 0.20816 0.01384 0.25347 1.00000
In16 In 0.22741 0.30733 0.76465 1.00000
In17 In 0.27259 0.69267 0.26465 1.00000
In18 In 0.29184 0.98616 0.75347 1.00000
In19 In 0.37167 0.30375 0.16567 1.00000
In20 In 0.36688 0.30487 0.33080 1.00000
In21 In 0.38848 0.99519 0.05812 1.00000
In22 In 0.42112 0.59914 0.94243 1.00000
In23 In 0.40632 0.59289 0.56493 1.00000
In24 In 0.44345 0.84482 0.75258 1.00000
In25 In 0.55655 0.34482 0.74742 1.00000
In26 In 0.59368 0.09289 0.93507 1.00000
In27 In 0.57888 0.09914 0.55757 1.00000
In28 In 0.61152 0.49519 0.44188 1.00000
In29 In 0.63312 0.80487 0.16920 1.00000
In30 In 0.62833 0.80375 0.33433 1.00000
In31 In 0.70816 0.48616 0.74653 1.00000
In32 In 0.72741 0.19267 0.23535 1.00000
Br1 Br 0.75929 0.70121 0.08402 1.00000
Br2 Br 0.76050 0.70094 0.41682 1.00000
Br3 Br 0.80833 0.38696 0.13200 1.00000
Br4 Br 0.80983 0.40125 0.37438 1.00000
Br5 Br 0.82454 0.01846 0.60864 1.00000
Br6 Br 0.82284 0.02018 0.89224 1.00000
Br7 Br 0.91387 0.84926 0.24887 1.00000
Br8 Br 0.90424 0.45692 0.75656 1.00000
Br9 Br 0.93159 0.13040 0.13225 1.00000
Br10 Br 0.93012 0.13849 0.37206 1.00000
Br11 Br 0.95840 0.74630 0.59941 1.00000
Br12 Br 0.95531 0.73297 0.89438 1.00000
Br13 Br 0.04160 0.24630 0.90059 1.00000
Br14 Br 0.04469 0.23297 0.60562 1.00000
Br15 Br 0.06988 0.63849 0.12794 1.00000
Br16 Br 0.06841 0.63040 0.36775 1.00000
Br17 Br 0.09576 0.95692 0.74344 1.00000
Br18 Br 0.08613 0.34926 0.25113 1.00000
Br19 Br 0.17546 0.51846 0.89136 1.00000
Br20 Br 0.17716 0.52018 0.60776 1.00000
Br21 Br 0.19017 0.90125 0.12562 1.00000
Br22 Br 0.19167 0.88696 0.36800 1.00000
Br23 Br 0.23950 0.20094 0.08318 1.00000
Br24 Br 0.24071 0.20121 0.41598 1.00000
Br25 Br 0.26050 0.79906 0.58318 1.00000
Br26 Br 0.25929 0.79879 0.91598 1.00000
Br27 Br 0.30983 0.09875 0.62562 1.00000
Br28 Br 0.30833 0.11304 0.86800 1.00000
Br29 Br 0.32454 0.48154 0.39136 1.00000
Br30 Br 0.32284 0.47982 0.10776 1.00000
Br31 Br 0.41387 0.65074 0.75113 1.00000
Br32 Br 0.40424 0.04308 0.24344 1.00000
Br33 Br 0.43012 0.36151 0.62794 1.00000
Br34 Br 0.43159 0.36960 0.86775 1.00000
Br35 Br 0.45840 0.75370 0.40059 1.00000
Br36 Br 0.45531 0.76704 0.10562 1.00000
Br37 Br 0.54160 0.25370 0.09941 1.00000
Br38 Br 0.54469 0.26704 0.39438 1.00000
Br39 Br 0.56988 0.86151 0.87206 1.00000
Br40 Br 0.56841 0.86960 0.63225 1.00000
Br41 Br 0.59576 0.54308 0.25656 1.00000
Br42 Br 0.58613 0.15074 0.74887 1.00000
Br43 Br 0.67716 0.97982 0.39224 1.00000
Br44 Br 0.67546 0.98154 0.10864 1.00000
Br45 Br 0.69017 0.59875 0.87438 1.00000
Br46 Br 0.69167 0.61304 0.63200 1.00000
Br47 Br 0.74071 0.29879 0.58402 1.00000
Br48 Br 0.73950 0.29906 0.91682 1.00000
