Tb10S19
Alexandria ALEXAlex-ID: agm007752256 · 空间群: P4_2/n (#86)
基础信息
化学式
Tb10S19
Alex-ID
agm007752256
元素数
2
位点数
58
空间群
P4_2/n (#86)
晶系
tetragonal
体积
1,198.47
ų
晶胞参数 a
8.6955
Å
晶胞参数 b
8.6955
Å
晶胞参数 c
15.8504
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
Tb10S19
Tb
20.00 · 34.5%
S
38.00 · 65.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.2360
eV/atom
校正后总能量
-379.1783
eV
原始总能量
-353.9668
eV
电子结构
间接带隙
0.5184
eV
直接带隙
0.5184
eV
费米能级态密度
-0.1260
总磁矩
0.0000
μB
其他信息
原型 ID
A10B19_0_spg86
分解产物
Tb10S19
计算时间
2025-01-25 06:20:27
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: agm007752256).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007752256
data_agm007752256
_cell_length_a 8.69549
_cell_length_b 8.69549
_cell_length_c 15.85038
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1198.47268
_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 0.00000 0.50000 0.13445 1.00000
Tb2 Tb 0.00000 0.50000 0.63445 1.00000
Tb3 Tb 0.50000 0.00000 0.36555 1.00000
Tb4 Tb 0.50000 0.00000 0.86555 1.00000
Tb5 Tb 0.39556 0.30435 0.64595 1.00000
Tb6 Tb 0.19565 0.89556 0.14595 1.00000
Tb7 Tb 0.80435 0.10444 0.14595 1.00000
Tb8 Tb 0.60444 0.69565 0.64595 1.00000
Tb9 Tb 0.10444 0.19565 0.85405 1.00000
Tb10 Tb 0.30435 0.60444 0.35405 1.00000
Tb11 Tb 0.69565 0.39556 0.35405 1.00000
Tb12 Tb 0.89556 0.80435 0.85405 1.00000
Tb13 Tb 0.20871 0.90190 0.62866 1.00000
Tb14 Tb 0.59810 0.70871 0.12866 1.00000
Tb15 Tb 0.40190 0.29129 0.12866 1.00000
Tb16 Tb 0.79129 0.09810 0.62866 1.00000
Tb17 Tb 0.29129 0.59810 0.87134 1.00000
Tb18 Tb 0.90190 0.79129 0.37134 1.00000
Tb19 Tb 0.09810 0.20871 0.37134 1.00000
Tb20 Tb 0.70871 0.40190 0.87134 1.00000
S1 S 0.00000 0.50000 0.81463 1.00000
S2 S 0.00000 0.50000 0.31463 1.00000
S3 S 0.50000 0.00000 0.68537 1.00000
S4 S 0.50000 0.00000 0.18537 1.00000
S5 S 0.39874 0.30339 0.31213 1.00000
S6 S 0.19661 0.89874 0.81213 1.00000
S7 S 0.80339 0.10126 0.81213 1.00000
S8 S 0.60126 0.69661 0.31213 1.00000
S9 S 0.10126 0.19661 0.18787 1.00000
S10 S 0.30339 0.60126 0.68787 1.00000
S11 S 0.69661 0.39874 0.68787 1.00000
S12 S 0.89874 0.80339 0.18787 1.00000
S13 S 0.79873 0.09801 0.32208 1.00000
S14 S 0.40199 0.29873 0.82208 1.00000
S15 S 0.59801 0.70127 0.82208 1.00000
S16 S 0.20127 0.90199 0.32208 1.00000
S17 S 0.70127 0.40199 0.17792 1.00000
S18 S 0.09801 0.20127 0.67792 1.00000
S19 S 0.90199 0.79873 0.67792 1.00000
S20 S 0.29873 0.59801 0.17792 1.00000
S21 S 0.82186 0.63599 0.99988 1.00000
S22 S 0.86401 0.32186 0.49988 1.00000
S23 S 0.13599 0.67814 0.49988 1.00000
S24 S 0.17814 0.36401 0.99988 1.00000
S25 S 0.67814 0.86401 0.50012 1.00000
S26 S 0.63599 0.17814 0.00012 1.00000
S27 S 0.36401 0.82186 0.00012 1.00000
S28 S 0.32186 0.13599 0.50012 1.00000
S29 S 0.05801 0.71991 0.00055 1.00000
S30 S 0.78009 0.55801 0.50055 1.00000
S31 S 0.21991 0.44199 0.50055 1.00000
S32 S 0.94199 0.28009 0.00055 1.00000
S33 S 0.44199 0.78009 0.49945 1.00000
S34 S 0.71991 0.94199 0.99945 1.00000
S35 S 0.28009 0.05801 0.99945 1.00000
S36 S 0.55801 0.21991 0.49945 1.00000
S37 S 0.00000 0.00000 0.50000 1.00000
S38 S 0.50000 0.50000 0.00000 1.00000
