BaMnTeBr2O3
Alexandria ALEXAlex-ID: agm010872035 · 空间群: Pnma (#62)
基础信息
化学式
BaMnTeBr2O3
Alex-ID
agm010872035
元素数
5
位点数
64
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,561.99
ų
晶胞参数 a
5.8056
Å
晶胞参数 b
12.9779
Å
晶胞参数 c
20.7314
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
BaMnTeBr2O3
Ba
8.00 · 12.5%
Mn
8.00 · 12.5%
Te
8.00 · 12.5%
Br
16.00 · 25.0%
O
24.00 · 37.5%
能量与稳定性
凸包上方能量
0.0184
eV/atom
形成能
-1.9236
eV/atom
校正后总能量
-382.7448
eV
原始总能量
-352.4431
eV
电子结构
间接带隙
3.2454
eV
直接带隙
3.2573
eV
费米能级态密度
0.0000
总磁矩
39.8731
μB
其他信息
原型 ID
ABCD2E3_17_spg62
分解产物
Mn6Te5O16 Mn2Te3O8 BaBr2
计算时间
2024-06-01 12:00:38.611660
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: agm010872035).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010872035
data_agm010872035
_cell_length_a 5.80556
_cell_length_b 12.97794
_cell_length_c 20.73142
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1561.99381
_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
Ba1 Ba 0.75000 0.67795 0.82629 1.00000
Ba2 Ba 0.75000 0.05186 0.21242 1.00000
Ba3 Ba 0.75000 0.17795 0.67371 1.00000
Ba4 Ba 0.25000 0.32205 0.17371 1.00000
Ba5 Ba 0.25000 0.44814 0.71242 1.00000
Ba6 Ba 0.75000 0.55186 0.28758 1.00000
Ba7 Ba 0.25000 0.82205 0.32629 1.00000
Ba8 Ba 0.25000 0.94814 0.78758 1.00000
Mn1 Mn 0.75000 0.43721 0.57594 1.00000
Mn2 Mn 0.25000 0.99630 0.59795 1.00000
Mn3 Mn 0.75000 0.50370 0.09795 1.00000
Mn4 Mn 0.25000 0.56279 0.42406 1.00000
Mn5 Mn 0.75000 0.00370 0.40205 1.00000
Mn6 Mn 0.75000 0.93721 0.92406 1.00000
Mn7 Mn 0.25000 0.49630 0.90205 1.00000
Mn8 Mn 0.25000 0.06279 0.07594 1.00000
Te1 Te 0.25000 0.12707 0.33253 1.00000
Te2 Te 0.25000 0.62707 0.16747 1.00000
Te3 Te 0.25000 0.77952 0.94263 1.00000
Te4 Te 0.75000 0.87293 0.66747 1.00000
Te5 Te 0.75000 0.72048 0.44263 1.00000
Te6 Te 0.75000 0.22048 0.05737 1.00000
Te7 Te 0.25000 0.27952 0.55737 1.00000
Te8 Te 0.75000 0.37293 0.83253 1.00000
Br1 Br 0.75000 0.62167 0.00005 1.00000
Br2 Br 0.25000 0.56437 0.54608 1.00000
Br3 Br 0.75000 0.07569 0.83645 1.00000
Br4 Br 0.75000 0.29320 0.26388 1.00000
Br5 Br 0.75000 0.93563 0.04608 1.00000
Br6 Br 0.25000 0.42431 0.33645 1.00000
Br7 Br 0.25000 0.37833 0.99995 1.00000
Br8 Br 0.75000 0.43563 0.45392 1.00000
Br9 Br 0.75000 0.57569 0.66355 1.00000
Br10 Br 0.25000 0.06437 0.95392 1.00000
Br11 Br 0.25000 0.20680 0.76388 1.00000
Br12 Br 0.25000 0.92431 0.16355 1.00000
Br13 Br 0.75000 0.79320 0.23612 1.00000
Br14 Br 0.75000 0.12167 0.49995 1.00000
Br15 Br 0.25000 0.70680 0.73612 1.00000
Br16 Br 0.25000 0.87833 0.50005 1.00000
O1 O 0.99236 0.16403 0.10839 1.00000
O2 O 0.00764 0.83597 0.89161 1.00000
O3 O 0.00764 0.33597 0.60839 1.00000
O4 O 0.00841 0.52669 0.16667 1.00000
O5 O 0.75000 0.35021 0.74406 1.00000
O6 O 0.25000 0.14979 0.24406 1.00000
O7 O 0.00841 0.02669 0.33333 1.00000
O8 O 0.75000 0.34756 0.10032 1.00000
O9 O 0.25000 0.65244 0.89968 1.00000
O10 O 0.50764 0.16403 0.10839 1.00000
O11 O 0.25000 0.64979 0.25594 1.00000
O12 O 0.49236 0.33597 0.60839 1.00000
O13 O 0.49159 0.52669 0.16667 1.00000
O14 O 0.75000 0.85021 0.75594 1.00000
O15 O 0.25000 0.15244 0.60032 1.00000
O16 O 0.49236 0.83597 0.89161 1.00000
O17 O 0.99159 0.47331 0.83333 1.00000
O18 O 0.50841 0.97331 0.66667 1.00000
O19 O 0.49159 0.02669 0.33333 1.00000
O20 O 0.75000 0.84756 0.39968 1.00000
O21 O 0.99236 0.66403 0.39161 1.00000
O22 O 0.50764 0.66403 0.39161 1.00000
O23 O 0.99159 0.97331 0.66667 1.00000
O24 O 0.50841 0.47331 0.83333 1.00000
