Tb6PbSe10
Alexandria ALEXAlex-ID: agm005230053 · 空间群: P1 (#1)
基础信息
化学式
Tb6PbSe10
Alex-ID
agm005230053
元素数
3
位点数
68
空间群
P1 (#1)
晶系
triclinic
体积
1,708.59
ų
晶胞参数 a
7.6103
Å
晶胞参数 b
7.6253
Å
晶胞参数 c
31.5847
Å
α 角
85.50
°
β 角
85.29
°
γ 角
109.71
°
组成
元素组成（原子分数）
组成信息
化学式
Tb6PbSe10
Tb
24.00 · 35.3%
Pb
4.00 · 5.9%
Se
40.00 · 58.8%
能量与稳定性
凸包上方能量
0.0472
eV/atom
形成能
-1.6820
eV/atom
校正后总能量
-380.0100
eV
原始总能量
-380.0100
eV
电子结构
间接带隙
1.5903
eV
直接带隙
1.6860
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB6C10_59_spg1
分解产物
Tb2Se3 PbSe
计算时间
2024-10-09 05:45:07
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: agm005230053).
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 agm005230053
data_agm005230053
_cell_length_a 7.61026
_cell_length_b 7.62528
_cell_length_c 31.58474
_cell_angle_alpha 85.49658
_cell_angle_beta 85.28510
_cell_angle_gamma 109.70950
_cell_volume 1708.59402
_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
Tb1 Tb 0.17528 0.79488 0.02031 1.00000
Tb2 Tb 0.57292 0.20476 0.22516 1.00000
Tb3 Tb 0.99816 0.36284 0.12543 1.00000
Tb4 Tb 0.53026 0.39615 0.07191 1.00000
Tb5 Tb 0.96461 0.61615 0.43447 1.00000
Tb6 Tb 0.39529 0.76565 0.32899 1.00000
Tb7 Tb 0.93084 0.80472 0.27603 1.00000
Tb8 Tb 0.17374 0.91739 0.14922 1.00000
Tb9 Tb 0.36838 0.99444 0.62719 1.00000
Tb10 Tb 0.81002 0.16991 0.53092 1.00000
Tb11 Tb 0.32442 0.20271 0.47725 1.00000
Tb12 Tb 0.99481 0.12313 0.37780 1.00000
Tb13 Tb 0.57478 0.32407 0.35181 1.00000
Tb14 Tb 0.77863 0.40479 0.82441 1.00000
Tb15 Tb 0.19649 0.56941 0.72479 1.00000
Tb16 Tb 0.73249 0.59990 0.67158 1.00000
Tb17 Tb 0.39385 0.54804 0.57354 1.00000
Tb18 Tb 0.59607 0.98034 0.91912 1.00000
Tb19 Tb 0.37114 0.12629 0.75308 1.00000
Tb20 Tb 0.81404 0.92545 0.77916 1.00000
Tb21 Tb 0.91951 0.17637 0.65058 1.00000
Tb22 Tb 0.19864 0.32065 0.96682 1.00000
Tb23 Tb 0.78023 0.53768 0.94481 1.00000
Tb24 Tb 0.32670 0.57287 0.84982 1.00000
Pb1 Pb 0.60098 0.72501 0.17086 1.00000
Pb2 Pb 0.72768 0.96603 0.04625 1.00000
Pb3 Pb 0.13272 0.38018 0.24926 1.00000
Pb4 Pb 0.52492 0.77446 0.45540 1.00000
Se1 Se 0.32485 0.68634 0.09672 1.00000
Se2 Se 0.24486 0.09336 0.30398 1.00000
Se3 Se 0.91864 0.41372 0.02333 1.00000
Se4 Se 0.33858 0.32501 0.16719 1.00000
Se5 Se 0.89927 0.04039 0.20006 1.00000
Se6 Se 0.63900 0.48602 0.50477 1.00000
Se7 Se 0.15207 0.13953 0.07165 1.00000
Se8 Se 0.14367 0.49119 0.50155 1.00000
Se9 Se 0.74845 0.74296 0.37029 1.00000
Se10 Se 0.61052 0.12059 0.12894 1.00000
Se11 Se 0.29740 0.43433 0.39922 1.00000
Se12 Se 0.85736 0.68260 0.09710 1.00000
Se13 Se 0.55415 0.54397 0.27485 1.00000
Se14 Se 0.31012 0.82965 0.22982 1.00000
Se15 Se 0.72021 0.23739 0.42804 1.00000
Se16 Se 0.90023 0.54303 0.19806 1.00000
Se17 Se 0.01065 0.51818 0.33012 1.00000
Se18 Se 0.15155 0.16357 0.57573 1.00000
Se19 Se 0.69603 0.84940 0.60294 1.00000
Se20 Se 0.94701 0.95642 0.47124 1.00000
Se21 Se 0.29256 0.94542 0.40070 1.00000
Se22 Se 0.72839 0.09177 0.30109 1.00000
Se23 Se 0.42158 0.93364 0.53275 1.00000
Se24 Se 0.54886 0.54690 0.77118 1.00000
Se25 Se 0.10329 0.25621 0.79861 1.00000
Se26 Se 0.34667 0.33905 0.67483 1.00000
Se27 Se 0.11019 0.60696 0.63337 1.00000
Se28 Se 0.52917 0.01884 0.82613 1.00000
Se29 Se 0.68899 0.33024 0.60445 1.00000
Se30 Se 0.80892 0.31578 0.72838 1.00000
Se31 Se 0.94300 0.93635 0.96840 1.00000
Se32 Se 0.49149 0.62441 0.99715 1.00000
Se33 Se 0.03489 0.90263 0.70084 1.00000
Se34 Se 0.73967 0.74553 0.86816 1.00000
Se35 Se 0.10529 0.73913 0.79772 1.00000
Se36 Se 0.53379 0.90109 0.70285 1.00000
Se37 Se 0.21635 0.70752 0.92707 1.00000
Se38 Se 0.45380 0.30187 0.89655 1.00000
Se39 Se 0.49233 0.14182 0.99477 1.00000
Se40 Se 0.93857 0.30791 0.89841 1.00000
