Tb6Fe30P19
Alexandria ALEXAlex-ID: agm009615751 · 空间群: P-6 (#174)
基础信息
化学式
Tb6Fe30P19
Alex-ID
agm009615751
元素数
3
位点数
55
空间群
P-6 (#174)
晶系
hexagonal
体积
671.23
ų
晶胞参数 a
14.6535
Å
晶胞参数 b
14.6535
Å
晶胞参数 c
3.6096
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Tb6Fe30P19
Tb
6.00 · 10.9%
Fe
30.00 · 54.5%
P
19.00 · 34.5%
能量与稳定性
凸包上方能量
0.0126
eV/atom
形成能
-0.7403
eV/atom
校正后总能量
-425.1773
eV
原始总能量
-425.1773
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
52.6525
总磁矩
8.1702
μB
其他信息
原型 ID
A6B19C30_0_spg143
分解产物
Tb2Fe12P7 Tb(FeP)2 FeP
计算时间
2024-09-13 12:44:21.256287
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: agm009615751).
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 agm009615751
data_agm009615751
_cell_length_a 14.65351
_cell_length_b 14.65351
_cell_length_c 3.60957
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 671.22696
_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 0.96310 0.72662 0.50000 1.00000
Tb2 Tb 0.56789 0.62919 0.00000 1.00000
Tb3 Tb 0.37081 0.93869 0.00000 1.00000
Tb4 Tb 0.06131 0.43211 0.00000 1.00000
Tb5 Tb 0.76352 0.03690 0.50000 1.00000
Tb6 Tb 0.27338 0.23648 0.50000 1.00000
Fe1 Fe 0.74051 0.86832 0.00000 1.00000
Fe2 Fe 0.44482 0.38042 0.00000 1.00000
Fe3 Fe 0.88798 0.28060 0.50000 1.00000
Fe4 Fe 0.25051 0.06514 0.00000 1.00000
Fe5 Fe 0.71940 0.60739 0.50000 1.00000
Fe6 Fe 0.93561 0.55518 0.00000 1.00000
Fe7 Fe 0.43912 0.75827 0.00000 1.00000
Fe8 Fe 0.69099 0.23030 0.50000 1.00000
Fe9 Fe 0.20074 0.79285 0.50000 1.00000
Fe10 Fe 0.39261 0.11202 0.50000 1.00000
Fe11 Fe 0.89420 0.90816 0.50000 1.00000
Fe12 Fe 0.09184 0.98604 0.50000 1.00000
Fe13 Fe 0.63775 0.46221 0.00000 1.00000
Fe14 Fe 0.01396 0.10580 0.50000 1.00000
Fe15 Fe 0.93486 0.18537 0.00000 1.00000
Fe16 Fe 0.81463 0.74949 0.00000 1.00000
Fe17 Fe 0.13168 0.87219 0.00000 1.00000
Fe18 Fe 0.53779 0.17554 0.00000 1.00000
Fe19 Fe 0.82446 0.36225 0.00000 1.00000
Fe20 Fe 0.31916 0.56088 0.00000 1.00000
Fe21 Fe 0.51734 0.91742 0.50000 1.00000
Fe22 Fe 0.24173 0.68084 0.00000 1.00000
Fe23 Fe 0.61958 0.06439 0.00000 1.00000
Fe24 Fe 0.76970 0.46069 0.50000 1.00000
Fe25 Fe 0.20715 0.40789 0.50000 1.00000
Fe26 Fe 0.40009 0.48266 0.50000 1.00000
Fe27 Fe 0.53931 0.30901 0.50000 1.00000
Fe28 Fe 0.12781 0.25949 0.00000 1.00000
Fe29 Fe 0.59211 0.79926 0.50000 1.00000
Fe30 Fe 0.08258 0.59991 0.50000 1.00000
P1 P 0.22991 0.96048 0.50000 1.00000
P2 P 0.11623 0.10058 0.00000 1.00000
P3 P 0.10074 0.70217 0.00000 1.00000
P4 P 0.89942 0.01565 0.00000 1.00000
P5 P 0.80296 0.58895 0.00000 1.00000
P6 P 0.21731 0.56652 0.50000 1.00000
P7 P 0.53306 0.07919 0.50000 1.00000
P8 P 0.78599 0.19704 0.00000 1.00000
P9 P 0.98435 0.88377 0.00000 1.00000
P10 P 0.29783 0.39857 0.00000 1.00000
P11 P 0.60143 0.89926 0.00000 1.00000
P12 P 0.03952 0.26943 0.50000 1.00000
P13 P 0.92081 0.45386 0.50000 1.00000
P14 P 0.41105 0.21401 0.00000 1.00000
P15 P 0.34921 0.78269 0.50000 1.00000
P16 P 0.43348 0.65079 0.50000 1.00000
P17 P 0.66667 0.33333 0.00000 1.00000
P18 P 0.54614 0.46694 0.50000 1.00000
P19 P 0.73057 0.77009 0.50000 1.00000
