BaMnTeCl2O3
Alexandria ALEXAlex-ID: agm010866965 · 空间群: Pnma (#62)
基础信息
化学式
BaMnTeCl2O3
Alex-ID
agm010866965
元素数
5
位点数
64
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,467.98
ų
晶胞参数 a
5.7472
Å
晶胞参数 b
12.5902
Å
晶胞参数 c
20.2877
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
BaMnTeCl2O3
Ba
8.00 · 12.5%
Mn
8.00 · 12.5%
Te
8.00 · 12.5%
Cl
16.00 · 25.0%
O
24.00 · 37.5%
能量与稳定性
凸包上方能量
0.0319
eV/atom
形成能
-2.1862
eV/atom
校正后总能量
-392.8484
eV
原始总能量
-362.5466
eV
电子结构
间接带隙
3.4093
eV
直接带隙
3.4735
eV
费米能级态密度
0.0000
总磁矩
39.9995
μB
其他信息
原型 ID
ABCD2E3_17_spg62
分解产物
Mn6Te5O16 Mn2Te3O8 BaCl2
计算时间
2025-01-13 17:47:49
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: agm010866965).
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 agm010866965
data_agm010866965
_cell_length_a 5.74715
_cell_length_b 12.59019
_cell_length_c 20.28775
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1467.97543
_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 0.25000 0.16666 0.82986 1.00000
Ba2 Ba 0.25000 0.55866 0.21318 1.00000
Ba3 Ba 0.25000 0.66666 0.67014 1.00000
Ba4 Ba 0.75000 0.83334 0.17014 1.00000
Ba5 Ba 0.75000 0.94134 0.71318 1.00000
Ba6 Ba 0.25000 0.05866 0.28682 1.00000
Ba7 Ba 0.75000 0.33334 0.32986 1.00000
Ba8 Ba 0.75000 0.44134 0.78682 1.00000
Mn1 Mn 0.25000 0.94018 0.57424 1.00000
Mn2 Mn 0.75000 0.48399 0.59194 1.00000
Mn3 Mn 0.25000 0.01601 0.09194 1.00000
Mn4 Mn 0.75000 0.05982 0.42576 1.00000
Mn5 Mn 0.25000 0.51601 0.40806 1.00000
Mn6 Mn 0.25000 0.44018 0.92576 1.00000
Mn7 Mn 0.75000 0.98399 0.90806 1.00000
Mn8 Mn 0.75000 0.55982 0.07424 1.00000
Te1 Te 0.75000 0.64480 0.33537 1.00000
Te2 Te 0.75000 0.14480 0.16463 1.00000
Te3 Te 0.75000 0.27716 0.94692 1.00000
Te4 Te 0.25000 0.35520 0.66463 1.00000
Te5 Te 0.25000 0.22284 0.44692 1.00000
Te6 Te 0.25000 0.72284 0.05308 1.00000
Te7 Te 0.75000 0.77716 0.55308 1.00000
Te8 Te 0.25000 0.85520 0.83537 1.00000
Cl1 Cl 0.25000 0.12713 0.99723 1.00000
Cl2 Cl 0.75000 0.05222 0.54388 1.00000
Cl3 Cl 0.25000 0.56570 0.83514 1.00000
Cl4 Cl 0.25000 0.80776 0.25543 1.00000
Cl5 Cl 0.25000 0.44778 0.04388 1.00000
Cl6 Cl 0.75000 0.93430 0.33514 1.00000
Cl7 Cl 0.75000 0.87287 0.00277 1.00000
Cl8 Cl 0.25000 0.94778 0.45612 1.00000
Cl9 Cl 0.25000 0.06570 0.66486 1.00000
Cl10 Cl 0.75000 0.55222 0.95612 1.00000
Cl11 Cl 0.75000 0.69224 0.75543 1.00000
Cl12 Cl 0.75000 0.43430 0.16486 1.00000
Cl13 Cl 0.25000 0.30776 0.24457 1.00000
Cl14 Cl 0.25000 0.62713 0.50277 1.00000
Cl15 Cl 0.75000 0.19224 0.74457 1.00000
Cl16 Cl 0.75000 0.37287 0.49723 1.00000
O1 O 0.00624 0.66700 0.10619 1.00000
O2 O 0.99376 0.33300 0.89381 1.00000
O3 O 0.99376 0.83300 0.60619 1.00000
O4 O 0.99252 0.04124 0.16227 1.00000
O5 O 0.25000 0.83800 0.74461 1.00000
O6 O 0.75000 0.66200 0.24461 1.00000
O7 O 0.99252 0.54124 0.33773 1.00000
O8 O 0.25000 0.85580 0.09437 1.00000
O9 O 0.75000 0.14420 0.90563 1.00000
O10 O 0.49376 0.66700 0.10619 1.00000
O11 O 0.75000 0.16200 0.25539 1.00000
O12 O 0.50624 0.83300 0.60619 1.00000
O13 O 0.50748 0.04124 0.16227 1.00000
O14 O 0.25000 0.33800 0.75539 1.00000
O15 O 0.75000 0.64420 0.59437 1.00000
O16 O 0.50624 0.33300 0.89381 1.00000
O17 O 0.00748 0.95876 0.83773 1.00000
O18 O 0.49252 0.45876 0.66227 1.00000
O19 O 0.50748 0.54124 0.33773 1.00000
O20 O 0.25000 0.35580 0.40563 1.00000
O21 O 0.00624 0.16700 0.39381 1.00000
O22 O 0.49376 0.16700 0.39381 1.00000
O23 O 0.00748 0.45876 0.66227 1.00000
O24 O 0.49252 0.95876 0.83773 1.00000
