Tb8P14Ru17
Alexandria ALEXAlex-ID: agm016949765 · 空间群: I4cm (#108)
基础信息
化学式
Tb8P14Ru17
Alex-ID
agm016949765
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,252.63
ų
晶胞参数 a
12.4201
Å
晶胞参数 b
12.4201
Å
晶胞参数 c
12.4201
Å
α 角
124.41
°
β 角
124.41
°
γ 角
82.51
°
组成
元素组成（原子分数）
组成信息
化学式
Tb8P14Ru17
Tb
16.00 · 20.5%
P
28.00 · 35.9%
Ru
34.00 · 43.6%
能量与稳定性
凸包上方能量
0.0256
eV/atom
形成能
-0.9638
eV/atom
校正后总能量
-616.1498
eV
原始总能量
-616.1498
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
32.2437
总磁矩
0.0001
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
Tb5P12Ru19 TbP Ru
计算时间
2025-03-02 03:05:54
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: agm016949765).
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 agm016949765
data_agm016949765
_cell_length_a 12.42012
_cell_length_b 12.42012
_cell_length_c 12.42012
_cell_angle_alpha 124.41348
_cell_angle_beta 124.41348
_cell_angle_gamma 82.51179
_cell_volume 1252.62710
_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 0.05032 0.55032 0.95029 1.00000
Tb2 Tb 0.60003 0.10003 0.04971 1.00000
Tb3 Tb 0.10003 0.05032 0.50000 1.00000
Tb4 Tb 0.55032 0.60003 0.50000 1.00000
Tb5 Tb 0.82926 0.82926 0.00000 1.00000
Tb6 Tb 0.32926 0.32926 0.00000 1.00000
Tb7 Tb 0.32426 0.82426 0.50000 1.00000
Tb8 Tb 0.82426 0.32426 0.50000 1.00000
Tb9 Tb 0.57717 0.81868 0.25434 1.00000
Tb10 Tb 0.56434 0.32283 0.74566 1.00000
Tb11 Tb 0.32283 0.57717 0.75848 1.00000
Tb12 Tb 0.07717 0.82283 0.75848 1.00000
Tb13 Tb 0.81868 0.56434 0.24152 1.00000
Tb14 Tb 0.06434 0.31868 0.24152 1.00000
Tb15 Tb 0.82283 0.06434 0.74566 1.00000
Tb16 Tb 0.31868 0.07717 0.25434 1.00000
P1 P 0.00903 0.75308 0.23220 1.00000
P2 P 0.52088 0.77683 0.76780 1.00000
P3 P 0.77683 0.00903 0.25595 1.00000
P4 P 0.50903 0.27683 0.25595 1.00000
P5 P 0.75308 0.52088 0.74405 1.00000
P6 P 0.02088 0.25308 0.74405 1.00000
P7 P 0.27683 0.02088 0.76780 1.00000
P8 P 0.25308 0.50903 0.23220 1.00000
P9 P 0.10428 0.05343 0.27070 1.00000
P10 P 0.78273 0.83357 0.72930 1.00000
P11 P 0.83357 0.10428 0.05085 1.00000
P12 P 0.60428 0.33357 0.05085 1.00000
P13 P 0.05343 0.78273 0.94915 1.00000
P14 P 0.28273 0.55343 0.94915 1.00000
P15 P 0.33357 0.28273 0.72930 1.00000
P16 P 0.55343 0.60428 0.27070 1.00000
P17 P 0.62698 0.62698 0.00000 1.00000
P18 P 0.12698 0.12698 0.00000 1.00000
P19 P 0.54709 0.04709 0.66313 1.00000
P20 P 0.38396 0.88396 0.33687 1.00000
P21 P 0.88396 0.54709 0.50000 1.00000
P22 P 0.04709 0.38396 0.50000 1.00000
P23 P 0.14209 0.64209 0.50000 1.00000
P24 P 0.64209 0.14209 0.50000 1.00000
P25 P 0.87335 0.37335 0.98651 1.00000
P26 P 0.38684 0.88684 0.01349 1.00000
P27 P 0.88684 0.87335 0.50000 1.00000
P28 P 0.37335 0.38684 0.50000 1.00000
Ru1 Ru 0.93668 0.14420 0.30197 1.00000
Ru2 Ru 0.84223 0.63471 0.69803 1.00000
Ru3 Ru 0.63471 0.93668 0.79248 1.00000
Ru4 Ru 0.43668 0.13471 0.79248 1.00000
Ru5 Ru 0.14420 0.84223 0.20752 1.00000
Ru6 Ru 0.34223 0.64420 0.20752 1.00000
Ru7 Ru 0.13471 0.34223 0.69803 1.00000
Ru8 Ru 0.64420 0.43668 0.30197 1.00000
Ru9 Ru 0.82146 0.32146 0.74385 1.00000
Ru10 Ru 0.57761 0.07761 0.25615 1.00000
Ru11 Ru 0.07761 0.82146 0.50000 1.00000
Ru12 Ru 0.32146 0.57761 0.50000 1.00000
Ru13 Ru 0.07574 0.57574 0.73830 1.00000
Ru14 Ru 0.83744 0.33744 0.26170 1.00000
Ru15 Ru 0.33744 0.07574 0.50000 1.00000
Ru16 Ru 0.57574 0.83744 0.50000 1.00000
Ru17 Ru 0.72354 0.22354 0.94085 1.00000
Ru18 Ru 0.28269 0.78269 0.05915 1.00000
Ru19 Ru 0.78269 0.72354 0.50000 1.00000
Ru20 Ru 0.22354 0.28269 0.50000 1.00000
Ru21 Ru 0.82552 0.81460 0.24820 1.00000
Ru22 Ru 0.56640 0.57732 0.75180 1.00000
Ru23 Ru 0.57732 0.82552 0.01092 1.00000
Ru24 Ru 0.32552 0.07732 0.01092 1.00000
Ru25 Ru 0.81460 0.56640 0.98908 1.00000
Ru26 Ru 0.06640 0.31460 0.98908 1.00000
Ru27 Ru 0.07732 0.06640 0.75180 1.00000
Ru28 Ru 0.31460 0.32552 0.24820 1.00000
Ru29 Ru 0.33069 0.83069 0.76199 1.00000
Ru30 Ru 0.06870 0.56870 0.23801 1.00000
Ru31 Ru 0.56870 0.33069 0.50000 1.00000
Ru32 Ru 0.83069 0.06870 0.50000 1.00000
Ru33 Ru 0.99518 0.99518 0.00000 1.00000
Ru34 Ru 0.49518 0.49518 0.00000 1.00000
