U8Mn17P14
Alexandria ALEXAlex-ID: agm017020174 · 空间群: I4cm (#108)
基础信息
化学式
U8Mn17P14
Alex-ID
agm017020174
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,090.71
ų
晶胞参数 a
11.9319
Å
晶胞参数 b
11.9319
Å
晶胞参数 c
11.9319
Å
α 角
125.28
°
β 角
125.28
°
γ 角
81.07
°
组成
元素组成（原子分数）
组成信息
化学式
U8Mn17P14
U
16.00 · 20.5%
Mn
34.00 · 43.6%
P
28.00 · 35.9%
能量与稳定性
凸包上方能量
0.0190
eV/atom
形成能
-0.7304
eV/atom
校正后总能量
-700.8225
eV
原始总能量
-700.8225
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
95.3689
总磁矩
9.7981
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
U4Mn7P6 U(MnP)2 U5Mn19P12
计算时间
2024-10-26 07:13:14.017492
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: agm017020174).
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 agm017020174
data_agm017020174
_cell_length_a 11.93190
_cell_length_b 11.93190
_cell_length_c 11.93190
_cell_angle_alpha 125.28076
_cell_angle_beta 125.28076
_cell_angle_gamma 81.07351
_cell_volume 1090.70560
_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
U1 U 0.44581 0.94581 0.02803 1.00000
U2 U 0.91778 0.41778 0.97197 1.00000
U3 U 0.94581 0.91778 0.50000 1.00000
U4 U 0.41778 0.44581 0.50000 1.00000
U5 U 0.16904 0.16904 0.00000 1.00000
U6 U 0.66904 0.66904 0.00000 1.00000
U7 U 0.18274 0.68274 0.50000 1.00000
U8 U 0.68274 0.18274 0.50000 1.00000
U9 U 0.17554 0.41866 0.74515 1.00000
U10 U 0.67352 0.43040 0.25485 1.00000
U11 U 0.41866 0.67352 0.24312 1.00000
U12 U 0.17352 0.91866 0.24312 1.00000
U13 U 0.43040 0.17554 0.75688 1.00000
U14 U 0.67554 0.93040 0.75688 1.00000
U15 U 0.93040 0.17352 0.25485 1.00000
U16 U 0.91866 0.67554 0.74515 1.00000
Mn1 Mn 0.84159 0.05933 0.68461 1.00000
Mn2 Mn 0.37473 0.15698 0.31539 1.00000
Mn3 Mn 0.05933 0.37473 0.21775 1.00000
Mn4 Mn 0.87473 0.55933 0.21775 1.00000
Mn5 Mn 0.15698 0.84159 0.78225 1.00000
Mn6 Mn 0.34159 0.65698 0.78225 1.00000
Mn7 Mn 0.65698 0.87473 0.31539 1.00000
Mn8 Mn 0.55933 0.34159 0.68461 1.00000
Mn9 Mn 0.67059 0.17059 0.25294 1.00000
Mn10 Mn 0.91765 0.41765 0.74706 1.00000
Mn11 Mn 0.17059 0.91765 0.50000 1.00000
Mn12 Mn 0.41765 0.67059 0.50000 1.00000
Mn13 Mn 0.41801 0.91801 0.24985 1.00000
Mn14 Mn 0.66817 0.16817 0.75015 1.00000
Mn15 Mn 0.91801 0.66817 0.50000 1.00000
Mn16 Mn 0.16817 0.41801 0.50000 1.00000
Mn17 Mn 0.77984 0.27984 0.06123 1.00000
Mn18 Mn 0.21861 0.71861 0.93877 1.00000
Mn19 Mn 0.27984 0.21861 0.50000 1.00000
Mn20 Mn 0.71861 0.77984 0.50000 1.00000
Mn21 Mn 0.18709 0.17407 0.75384 1.00000
Mn22 Mn 0.42023 0.43325 0.24616 1.00000
Mn23 Mn 0.17407 0.42023 0.98698 1.00000
Mn24 Mn 0.92023 0.67407 0.98698 1.00000
Mn25 Mn 0.43325 0.18709 0.01302 1.00000
Mn26 Mn 0.68709 0.93325 0.01302 1.00000
Mn27 Mn 0.93325 0.92023 0.24616 1.00000
Mn28 Mn 0.67407 0.68709 0.75384 1.00000
Mn29 Mn 0.17744 0.67744 0.23789 1.00000
Mn30 Mn 0.43955 0.93955 0.76211 1.00000
Mn31 Mn 0.67744 0.43955 0.50000 1.00000
Mn32 Mn 0.93955 0.17744 0.50000 1.00000
Mn33 Mn 0.00530 0.00530 0.00000 1.00000
Mn34 Mn 0.50530 0.50530 0.00000 1.00000
P1 P 0.24762 0.98614 0.76725 1.00000
P2 P 0.21889 0.48037 0.23275 1.00000
P3 P 0.98614 0.21889 0.73851 1.00000
P4 P 0.71889 0.48614 0.73851 1.00000
P5 P 0.48037 0.24762 0.26149 1.00000
P6 P 0.74762 0.98037 0.26149 1.00000
P7 P 0.98037 0.71889 0.23275 1.00000
P8 P 0.48614 0.74762 0.76725 1.00000
P9 P 0.94457 0.89809 0.73032 1.00000
P10 P 0.16777 0.21426 0.26968 1.00000
P11 P 0.89809 0.16777 0.95352 1.00000
P12 P 0.66777 0.39809 0.95352 1.00000
P13 P 0.21426 0.94457 0.04648 1.00000
P14 P 0.44457 0.71426 0.04648 1.00000
P15 P 0.71426 0.66777 0.26968 1.00000
P16 P 0.39809 0.44457 0.73032 1.00000
P17 P 0.37663 0.37663 0.00000 1.00000
P18 P 0.87663 0.87663 0.00000 1.00000
P19 P 0.95096 0.45096 0.34485 1.00000
P20 P 0.10611 0.60611 0.65515 1.00000
P21 P 0.45096 0.10611 0.50000 1.00000
P22 P 0.60611 0.95096 0.50000 1.00000
P23 P 0.36420 0.86420 0.50000 1.00000
P24 P 0.86420 0.36420 0.50000 1.00000
P25 P 0.63073 0.13073 0.01583 1.00000
P26 P 0.11490 0.61490 0.98417 1.00000
P27 P 0.13073 0.11490 0.50000 1.00000
P28 P 0.61490 0.63073 0.50000 1.00000
