Ba4ThSi3SbSe13
Alexandria ALEXAlex-ID: agm010540929 · 空间群: P2_1/c (#14)
基础信息
化学式
Ba4ThSi3SbSe13
Alex-ID
agm010540929
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,682.49
ų
晶胞参数 a
13.3113
Å
晶胞参数 b
12.4527
Å
晶胞参数 c
16.5625
Å
α 角
90.00
°
β 角
102.29
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba4ThSi3SbSe13
Ba
16.00 · 18.2%
Th
4.00 · 4.5%
Si
12.00 · 13.6%
Sb
4.00 · 4.5%
Se
52.00 · 59.1%
能量与稳定性
凸包上方能量
0.0259
eV/atom
形成能
-1.2228
eV/atom
校正后总能量
-431.1367
eV
原始总能量
-431.1367
eV
电子结构
间接带隙
0.2784
eV
直接带隙
0.2892
eV
费米能级态密度
3.0073
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3D4E13_1_spg14
分解产物
BaTh2Se5 Ba2SiSe4 SiSe2 Sb Sb2Se3
计算时间
2025-02-13 16:22:26
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: agm010540929).
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 agm010540929
data_agm010540929
_cell_length_a 13.31134
_cell_length_b 12.45274
_cell_length_c 16.56253
_cell_angle_alpha 90.00000
_cell_angle_beta 102.29354
_cell_angle_gamma 90.00000
_cell_volume 2682.49446
_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 0.65900 0.31606 0.36628 1.00000
Ba2 Ba 0.95818 0.68593 0.04834 1.00000
Ba3 Ba 0.45818 0.81407 0.04834 1.00000
Ba4 Ba 0.71753 0.33169 0.76254 1.00000
Ba5 Ba 0.54182 0.18593 0.95166 1.00000
Ba6 Ba 0.84100 0.81606 0.63372 1.00000
Ba7 Ba 0.21753 0.16831 0.76254 1.00000
Ba8 Ba 0.14952 0.82813 0.84987 1.00000
Ba9 Ba 0.64952 0.67187 0.84987 1.00000
Ba10 Ba 0.35048 0.32813 0.15013 1.00000
Ba11 Ba 0.04182 0.31407 0.95166 1.00000
Ba12 Ba 0.15900 0.18394 0.36628 1.00000
Ba13 Ba 0.34100 0.68394 0.63372 1.00000
Ba14 Ba 0.28247 0.66831 0.23746 1.00000
Ba15 Ba 0.78247 0.83169 0.23746 1.00000
Ba16 Ba 0.85048 0.17187 0.15013 1.00000
Th1 Th 0.95681 0.52669 0.35483 1.00000
Th2 Th 0.45681 0.97331 0.35483 1.00000
Th3 Th 0.04319 0.47331 0.64517 1.00000
Th4 Th 0.54319 0.02669 0.64517 1.00000
Si1 Si 0.40918 0.37784 0.66476 1.00000
Si2 Si 0.43934 0.22557 0.48599 1.00000
Si3 Si 0.92058 0.58910 0.81277 1.00000
Si4 Si 0.09082 0.87784 0.33524 1.00000
Si5 Si 0.06066 0.72557 0.51401 1.00000
Si6 Si 0.57942 0.08910 0.18723 1.00000
Si7 Si 0.07942 0.41090 0.18723 1.00000
Si8 Si 0.42058 0.91090 0.81277 1.00000
Si9 Si 0.93934 0.27443 0.48599 1.00000
Si10 Si 0.56066 0.77443 0.51401 1.00000
Si11 Si 0.59082 0.62216 0.33524 1.00000
Si12 Si 0.90918 0.12216 0.66476 1.00000
Sb1 Sb 0.15843 0.99732 0.06594 1.00000
Sb2 Sb 0.65843 0.50268 0.06594 1.00000
Sb3 Sb 0.34157 0.49732 0.93406 1.00000
Sb4 Sb 0.84157 0.00268 0.93406 1.00000
Se1 Se 0.53158 0.50462 0.67702 1.00000
Se2 Se 0.84886 0.49692 0.90561 1.00000
Se3 Se 0.33618 0.94821 0.68010 1.00000
Se4 Se 0.06967 0.05206 0.91883 1.00000
Se5 Se 0.65640 0.63665 0.47920 1.00000
Se6 Se 0.66382 0.05179 0.31990 1.00000
Se7 Se 0.46703 0.21923 0.73393 1.00000
Se8 Se 0.58434 0.78544 0.65582 1.00000
Se9 Se 0.41000 0.03787 0.17552 1.00000
Se10 Se 0.43033 0.55206 0.08117 1.00000
Se11 Se 0.15640 0.86335 0.47920 1.00000
Se12 Se 0.16382 0.44821 0.31990 1.00000
Se13 Se 0.20155 0.79000 0.04817 1.00000
Se14 Se 0.08434 0.71456 0.65582 1.00000
Se15 Se 0.22894 0.93775 0.28186 1.00000
Se16 Se 0.29845 0.29000 0.95183 1.00000
Se17 Se 0.27106 0.43775 0.71814 1.00000
Se18 Se 0.96703 0.28077 0.73393 1.00000
Se19 Se 0.15114 0.50308 0.09439 1.00000
Se20 Se 0.03158 0.99538 0.67702 1.00000
Se21 Se 0.70155 0.71000 0.04817 1.00000
Se22 Se 0.96842 0.00462 0.32298 1.00000
Se23 Se 0.34360 0.36335 0.52080 1.00000
Se24 Se 0.09835 0.23142 0.15999 1.00000
Se25 Se 0.03297 0.71923 0.26607 1.00000
Se26 Se 0.79845 0.21000 0.95183 1.00000
Se27 Se 0.41566 0.21456 0.34418 1.00000
Se28 Se 0.86610 0.43931 0.50199 1.00000
Se29 Se 0.65114 0.99692 0.09439 1.00000
Se30 Se 0.36610 0.06069 0.50199 1.00000
Se31 Se 0.59835 0.26858 0.15999 1.00000
Se32 Se 0.83618 0.55179 0.68010 1.00000
Se33 Se 0.09000 0.53787 0.82448 1.00000
Se34 Se 0.56967 0.44794 0.91883 1.00000
Se35 Se 0.60517 0.22198 0.55344 1.00000
Se36 Se 0.53297 0.78077 0.26607 1.00000
Se37 Se 0.10517 0.27802 0.55344 1.00000
Se38 Se 0.59000 0.96213 0.82448 1.00000
Se39 Se 0.13390 0.56069 0.49801 1.00000
Se40 Se 0.91566 0.28544 0.34418 1.00000
Se41 Se 0.34886 0.00308 0.90561 1.00000
Se42 Se 0.89483 0.72198 0.44656 1.00000
Se43 Se 0.63390 0.93931 0.49801 1.00000
Se44 Se 0.93033 0.94794 0.08117 1.00000
Se45 Se 0.77106 0.06225 0.71814 1.00000
Se46 Se 0.46842 0.49538 0.32298 1.00000
Se47 Se 0.91000 0.46213 0.17552 1.00000
Se48 Se 0.39483 0.77802 0.44656 1.00000
Se49 Se 0.90165 0.76858 0.84001 1.00000
Se50 Se 0.72894 0.56225 0.28186 1.00000
Se51 Se 0.40165 0.73142 0.84001 1.00000
Se52 Se 0.84360 0.13665 0.52080 1.00000
