Tl12I3Br5
Alexandria ALEXAlex-ID: agm001252012 · 空间群: Ia-3d (#230)
基础信息
化学式
Tl12I3Br5
Alex-ID
agm001252012
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
3,742.90
ų
晶胞参数 a
16.9412
Å
晶胞参数 b
16.9412
Å
晶胞参数 c
16.9412
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
Tl12I3Br5
I
12.00 · 15.0%
Br
20.00 · 25.0%
Tl
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2420
eV/atom
形成能
-0.3893
eV/atom
校正后总能量
-196.7848
eV
原始总能量
-196.7848
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
33.2535
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
TlI Tl TlBr
计算时间
2021-07-02 00:01:53.360686
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: agm001252012).
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 agm001252012
data_agm001252012
_cell_length_a 16.94116
_cell_length_b 16.94116
_cell_length_c 16.94116
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3742.89647
_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
I1 I 0.75000 0.37500 0.12500 1.00000
I2 I 0.87500 0.75000 0.12500 1.00000
I3 I 0.37500 0.75000 0.62500 1.00000
I4 I 0.25000 0.12500 0.37500 1.00000
I5 I 0.87500 0.12500 0.25000 1.00000
I6 I 0.37500 0.62500 0.25000 1.00000
I7 I 0.62500 0.37500 0.75000 1.00000
I8 I 0.12500 0.87500 0.75000 1.00000
I9 I 0.75000 0.87500 0.62500 1.00000
I10 I 0.62500 0.25000 0.37500 1.00000
I11 I 0.12500 0.25000 0.87500 1.00000
I12 I 0.25000 0.62500 0.87500 1.00000
Br1 Br 0.12500 0.37500 0.25000 1.00000
Br2 Br 0.00000 0.50000 0.00000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.37500 0.25000 0.12500 1.00000
Br5 Br 0.50000 0.00000 0.50000 1.00000
Br6 Br 0.50000 0.50000 0.00000 1.00000
Br7 Br 0.12500 0.75000 0.37500 1.00000
Br8 Br 0.75000 0.12500 0.87500 1.00000
Br9 Br 0.75000 0.62500 0.37500 1.00000
Br10 Br 0.37500 0.12500 0.75000 1.00000
Br11 Br 0.62500 0.87500 0.25000 1.00000
Br12 Br 0.50000 0.50000 0.50000 1.00000
Br13 Br 0.50000 0.00000 0.00000 1.00000
Br14 Br 0.00000 0.00000 0.50000 1.00000
Br15 Br 0.25000 0.37500 0.62500 1.00000
Br16 Br 0.25000 0.87500 0.12500 1.00000
Br17 Br 0.00000 0.50000 0.50000 1.00000
Br18 Br 0.87500 0.25000 0.62500 1.00000
Br19 Br 0.62500 0.75000 0.87500 1.00000
Br20 Br 0.87500 0.62500 0.75000 1.00000
Tl1 Tl 0.72958 0.14395 0.06522 1.00000
Tl2 Tl 0.33564 0.56522 0.42126 1.00000
Tl3 Tl 0.93478 0.35605 0.27042 1.00000
Tl4 Tl 0.56522 0.22958 0.14395 1.00000
Tl5 Tl 0.58562 0.72958 0.66436 1.00000
Tl6 Tl 0.93478 0.57874 0.16436 1.00000
Tl7 Tl 0.33564 0.77042 0.41438 1.00000
Tl8 Tl 0.07874 0.91438 0.14395 1.00000
Tl9 Tl 0.57874 0.93478 0.66436 1.00000
Tl10 Tl 0.72958 0.58562 0.16436 1.00000
Tl11 Tl 0.77042 0.43478 0.35605 1.00000
Tl12 Tl 0.83564 0.92126 0.06522 1.00000
Tl13 Tl 0.14395 0.72958 0.56522 1.00000
Tl14 Tl 0.35605 0.42126 0.08562 1.00000
Tl15 Tl 0.08562 0.92126 0.35605 1.00000
Tl16 Tl 0.41438 0.14395 0.57874 1.00000
Tl17 Tl 0.08562 0.16436 0.22958 1.00000
Tl18 Tl 0.43478 0.66436 0.07874 1.00000
Tl19 Tl 0.83564 0.91438 0.27042 1.00000
Tl20 Tl 0.14395 0.41438 0.07874 1.00000
Tl21 Tl 0.35605 0.93478 0.77042 1.00000
Tl22 Tl 0.57874 0.64395 0.41438 1.00000
Tl23 Tl 0.92126 0.83564 0.56522 1.00000
Tl24 Tl 0.77042 0.33564 0.91438 1.00000
Tl25 Tl 0.42126 0.35605 0.58562 1.00000
Tl26 Tl 0.07874 0.16436 0.43478 1.00000
Tl27 Tl 0.22958 0.66436 0.08562 1.00000
Tl28 Tl 0.16436 0.08562 0.72958 1.00000
Tl29 Tl 0.64395 0.06522 0.22958 1.00000
Tl30 Tl 0.85605 0.58562 0.92126 1.00000
Tl31 Tl 0.56522 0.33564 0.92126 1.00000
Tl32 Tl 0.58562 0.85605 0.42126 1.00000
Tl33 Tl 0.91438 0.83564 0.77042 1.00000
Tl34 Tl 0.91438 0.07874 0.64395 1.00000
Tl35 Tl 0.85605 0.27042 0.43478 1.00000
Tl36 Tl 0.16436 0.07874 0.93478 1.00000
Tl37 Tl 0.64395 0.57874 0.91438 1.00000
Tl38 Tl 0.42126 0.06522 0.33564 1.00000
Tl39 Tl 0.27042 0.41438 0.83564 1.00000
Tl40 Tl 0.22958 0.56522 0.64395 1.00000
Tl41 Tl 0.92126 0.08562 0.85605 1.00000
Tl42 Tl 0.66436 0.22958 0.58562 1.00000
Tl43 Tl 0.43478 0.77042 0.85605 1.00000
Tl44 Tl 0.06522 0.42126 0.83564 1.00000
Tl45 Tl 0.41438 0.27042 0.33564 1.00000
Tl46 Tl 0.06522 0.64395 0.72958 1.00000
Tl47 Tl 0.66436 0.43478 0.57874 1.00000
Tl48 Tl 0.27042 0.85605 0.93478 1.00000
