Tb8Co17P14
Alexandria ALEXAlex-ID: agm017351060 · 空间群: I4cm (#108)
基础信息
化学式
Tb8Co17P14
Alex-ID
agm017351060
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,091.84
ų
晶胞参数 a
11.9990
Å
晶胞参数 b
11.9990
Å
晶胞参数 c
11.9990
Å
α 角
126.00
°
β 角
126.00
°
γ 角
79.88
°
组成
元素组成（原子分数）
组成信息
化学式
Tb8Co17P14
Tb
16.00 · 20.5%
Co
34.00 · 43.6%
P
28.00 · 35.9%
能量与稳定性
凸包上方能量
0.0395
eV/atom
形成能
-0.9672
eV/atom
校正后总能量
-543.2459
eV
原始总能量
-543.2459
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
57.6289
总磁矩
6.7451
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
TbCo3P2 TbCo5P3 TbP
计算时间
2024-08-04 17:20:03.744808
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: agm017351060).
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 agm017351060
data_agm017351060
_cell_length_a 11.99897
_cell_length_b 11.99897
_cell_length_c 11.99897
_cell_angle_alpha 126.00368
_cell_angle_beta 126.00368
_cell_angle_gamma 79.88209
_cell_volume 1091.83966
_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 0.44381 0.94381 0.03593 1.00000
Tb2 Tb 0.90788 0.40788 0.96407 1.00000
Tb3 Tb 0.94381 0.90788 0.50000 1.00000
Tb4 Tb 0.40788 0.44381 0.50000 1.00000
Tb5 Tb 0.17105 0.17105 0.00000 1.00000
Tb6 Tb 0.67105 0.67105 0.00000 1.00000
Tb7 Tb 0.18014 0.68014 0.50000 1.00000
Tb8 Tb 0.68014 0.18014 0.50000 1.00000
Tb9 Tb 0.17809 0.42139 0.74455 1.00000
Tb10 Tb 0.67684 0.43354 0.25545 1.00000
Tb11 Tb 0.42139 0.67684 0.24330 1.00000
Tb12 Tb 0.17684 0.92139 0.24330 1.00000
Tb13 Tb 0.43354 0.17809 0.75670 1.00000
Tb14 Tb 0.67809 0.93354 0.75670 1.00000
Tb15 Tb 0.93354 0.17684 0.25545 1.00000
Tb16 Tb 0.92139 0.67809 0.74455 1.00000
Co1 Co 0.85213 0.06771 0.70286 1.00000
Co2 Co 0.36484 0.14927 0.29714 1.00000
Co3 Co 0.06771 0.36484 0.21558 1.00000
Co4 Co 0.86484 0.56771 0.21558 1.00000
Co5 Co 0.14927 0.85213 0.78442 1.00000
Co6 Co 0.35213 0.64927 0.78442 1.00000
Co7 Co 0.64927 0.86484 0.29714 1.00000
Co8 Co 0.56771 0.35213 0.70286 1.00000
Co9 Co 0.67661 0.17661 0.25434 1.00000
Co10 Co 0.92227 0.42227 0.74566 1.00000
Co11 Co 0.17661 0.92227 0.50000 1.00000
Co12 Co 0.42227 0.67661 0.50000 1.00000
Co13 Co 0.42632 0.92632 0.26001 1.00000
Co14 Co 0.66631 0.16631 0.73999 1.00000
Co15 Co 0.92632 0.66631 0.50000 1.00000
Co16 Co 0.16631 0.42632 0.50000 1.00000
Co17 Co 0.77943 0.27943 0.05641 1.00000
Co18 Co 0.22302 0.72302 0.94359 1.00000
Co19 Co 0.27943 0.22302 0.50000 1.00000
Co20 Co 0.72302 0.77943 0.50000 1.00000
Co21 Co 0.18332 0.17176 0.75095 1.00000
Co22 Co 0.42081 0.43236 0.24905 1.00000
Co23 Co 0.17176 0.42081 0.98844 1.00000
Co24 Co 0.92081 0.67176 0.98844 1.00000
Co25 Co 0.43236 0.18332 0.01156 1.00000
Co26 Co 0.68332 0.93236 0.01156 1.00000
Co27 Co 0.93236 0.92081 0.24905 1.00000
Co28 Co 0.67176 0.68332 0.75095 1.00000
Co29 Co 0.17081 0.67081 0.23579 1.00000
Co30 Co 0.43502 0.93502 0.76421 1.00000
Co31 Co 0.67081 0.43502 0.50000 1.00000
Co32 Co 0.93502 0.17081 0.50000 1.00000
Co33 Co 0.00239 0.00239 0.00000 1.00000
Co34 Co 0.50239 0.50239 0.00000 1.00000
P1 P 0.24591 0.98728 0.76645 1.00000
P2 P 0.22082 0.47946 0.23355 1.00000
P3 P 0.98728 0.22082 0.74137 1.00000
P4 P 0.72082 0.48728 0.74137 1.00000
P5 P 0.47946 0.24591 0.25863 1.00000
P6 P 0.74591 0.97946 0.25863 1.00000
P7 P 0.97946 0.72082 0.23355 1.00000
P8 P 0.48728 0.74591 0.76645 1.00000
P9 P 0.94313 0.89821 0.73293 1.00000
P10 P 0.16528 0.21020 0.26707 1.00000
P11 P 0.89821 0.16528 0.95508 1.00000
P12 P 0.66528 0.39821 0.95508 1.00000
P13 P 0.21020 0.94313 0.04492 1.00000
P14 P 0.44313 0.71020 0.04492 1.00000
P15 P 0.71020 0.66528 0.26707 1.00000
P16 P 0.39821 0.44313 0.73293 1.00000
P17 P 0.37238 0.37238 0.00000 1.00000
P18 P 0.87238 0.87238 0.00000 1.00000
P19 P 0.95487 0.45487 0.33553 1.00000
P20 P 0.11934 0.61934 0.66447 1.00000
P21 P 0.45487 0.11934 0.50000 1.00000
P22 P 0.61934 0.95487 0.50000 1.00000
P23 P 0.35970 0.85970 0.50000 1.00000
P24 P 0.85970 0.35970 0.50000 1.00000
P25 P 0.62888 0.12888 0.01415 1.00000
P26 P 0.11473 0.61473 0.98585 1.00000
P27 P 0.12888 0.11473 0.50000 1.00000
P28 P 0.61473 0.62888 0.50000 1.00000
