Pr14(TlNi)3
Alexandria ALEXAlex-ID: agm008227751 · 空间群: P4_2/nmc (#137)
基础信息
化学式
Pr14(TlNi)3
Alex-ID
agm008227751
元素数
3
位点数
80
空间群
P4_2/nmc (#137)
晶系
tetragonal
体积
2,447.08
ų
晶胞参数 a
10.0040
Å
晶胞参数 b
10.0014
Å
晶胞参数 c
24.4576
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
Pr14(TlNi)3
Pr
56.00 · 70.0%
Tl
12.00 · 15.0%
Ni
12.00 · 15.0%
能量与稳定性
凸包上方能量
0.0072
eV/atom
形成能
-0.2145
eV/atom
校正后总能量
-382.8660
eV
原始总能量
-382.8660
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
89.0636
总磁矩
-0.0004
μB
其他信息
原型 ID
A3B3C14_2_spg137
分解产物
Pr12TlNi6 Pr5Tl3 Pr
计算时间
2025-03-05 18:35:24
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: agm008227751).
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 agm008227751
data_agm008227751
_cell_length_a 10.00396
_cell_length_b 10.00145
_cell_length_c 24.45757
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2447.07910
_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
Pr1 Pr 0.68364 0.50000 0.46711 1.00000
Pr2 Pr 0.81071 0.50000 0.97861 1.00000
Pr3 Pr 0.18929 0.50000 0.97861 1.00000
Pr4 Pr 0.67980 0.30831 0.60442 1.00000
Pr5 Pr 0.19168 0.17974 0.89561 1.00000
Pr6 Pr 0.68739 0.81263 0.25000 1.00000
Pr7 Pr 0.69168 0.32026 0.10439 1.00000
Pr8 Pr 0.17980 0.80831 0.39558 1.00000
Pr9 Pr 0.68929 0.00000 0.02139 1.00000
Pr10 Pr 0.00000 0.18361 0.03296 1.00000
Pr11 Pr 0.50000 0.00000 0.14701 1.00000
Pr12 Pr 0.32020 0.69169 0.60442 1.00000
Pr13 Pr 0.81636 0.00000 0.53289 1.00000
Pr14 Pr 0.18739 0.31263 0.75000 1.00000
Pr15 Pr 0.18364 0.00000 0.53289 1.00000
Pr16 Pr 0.18739 0.68737 0.75000 1.00000
Pr17 Pr 0.00000 0.81639 0.03296 1.00000
Pr18 Pr 0.50000 0.31639 0.96704 1.00000
Pr19 Pr 0.00000 0.70016 0.19569 1.00000
Pr20 Pr 0.00000 0.00000 0.78647 1.00000
Pr21 Pr 0.50000 0.81070 0.47865 1.00000
Pr22 Pr 0.80832 0.82026 0.89561 1.00000
Pr23 Pr 0.81261 0.31263 0.75000 1.00000
Pr24 Pr 0.00000 0.68930 0.52135 1.00000
Pr25 Pr 0.50000 0.20016 0.80431 1.00000
Pr26 Pr 0.00000 0.50000 0.64695 1.00000
Pr27 Pr 0.50000 0.79984 0.80431 1.00000
Pr28 Pr 0.00000 0.50000 0.85299 1.00000
Pr29 Pr 0.67980 0.69169 0.60442 1.00000
Pr30 Pr 0.32020 0.30831 0.60442 1.00000
Pr31 Pr 0.17980 0.19169 0.39558 1.00000
Pr32 Pr 0.31261 0.18737 0.25000 1.00000
Pr33 Pr 0.31071 0.00000 0.02139 1.00000
Pr34 Pr 0.50000 0.50000 0.71357 1.00000
Pr35 Pr 0.00000 0.31070 0.52135 1.00000
Pr36 Pr 0.29967 0.00000 0.69563 1.00000
Pr37 Pr 0.30832 0.67974 0.10439 1.00000
Pr38 Pr 0.50000 0.68361 0.96704 1.00000
Pr39 Pr 0.31261 0.81263 0.25000 1.00000
Pr40 Pr 0.50000 0.00000 0.35305 1.00000
Pr41 Pr 0.50000 0.18930 0.47865 1.00000
Pr42 Pr 0.30832 0.32026 0.10439 1.00000
Pr43 Pr 0.31636 0.50000 0.46711 1.00000
Pr44 Pr 0.00000 0.29984 0.19569 1.00000
Pr45 Pr 0.80832 0.17974 0.89561 1.00000
Pr46 Pr 0.50000 0.50000 0.21353 1.00000
Pr47 Pr 0.68739 0.18737 0.25000 1.00000
Pr48 Pr 0.79967 0.50000 0.30437 1.00000
Pr49 Pr 0.20033 0.50000 0.30437 1.00000
Pr50 Pr 0.69168 0.67974 0.10439 1.00000
Pr51 Pr 0.81261 0.68737 0.75000 1.00000
Pr52 Pr 0.82020 0.19169 0.39558 1.00000
Pr53 Pr 0.19168 0.82026 0.89561 1.00000
Pr54 Pr 0.70033 0.00000 0.69563 1.00000
Pr55 Pr 0.00000 0.00000 0.28643 1.00000
Pr56 Pr 0.82020 0.80831 0.39558 1.00000
Tl1 Tl 0.34079 0.50000 0.85431 1.00000
Tl2 Tl 0.50000 0.00000 0.59102 1.00000
Tl3 Tl 0.15921 0.00000 0.14569 1.00000
Tl4 Tl 0.00000 0.15925 0.64567 1.00000
Tl5 Tl 0.00000 0.50000 0.09100 1.00000
Tl6 Tl 0.50000 0.34075 0.35433 1.00000
Tl7 Tl 0.00000 0.50000 0.40898 1.00000
Tl8 Tl 0.00000 0.84075 0.64567 1.00000
Tl9 Tl 0.65921 0.50000 0.85431 1.00000
Tl10 Tl 0.84079 0.00000 0.14569 1.00000
Tl11 Tl 0.50000 0.00000 0.90900 1.00000
Tl12 Tl 0.50000 0.65925 0.35433 1.00000
Ni1 Ni 0.50000 0.50000 0.55385 1.00000
Ni2 Ni 0.50000 0.50000 0.05381 1.00000
Ni3 Ni 0.78259 0.50000 0.18965 1.00000
Ni4 Ni 0.00000 0.28269 0.31041 1.00000
Ni5 Ni 0.28259 0.00000 0.81035 1.00000
Ni6 Ni 0.50000 0.78269 0.68959 1.00000
Ni7 Ni 0.50000 0.21731 0.68959 1.00000
Ni8 Ni 0.21741 0.50000 0.18965 1.00000
Ni9 Ni 0.00000 0.00000 0.44615 1.00000
Ni10 Ni 0.71741 0.00000 0.81035 1.00000
Ni11 Ni 0.00000 0.71731 0.31041 1.00000
Ni12 Ni 0.00000 0.00000 0.94619 1.00000
