Dy8P14Ir17
Alexandria ALEXAlex-ID: agm017486707 · 空间群: I4cm (#108)
基础信息
化学式
Dy8P14Ir17
Alex-ID
agm017486707
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,266.51
ų
晶胞参数 a
12.6761
Å
晶胞参数 b
12.6761
Å
晶胞参数 c
12.6761
Å
α 角
126.72
°
β 角
126.72
°
γ 角
78.70
°
组成
元素组成（原子分数）
组成信息
化学式
Dy8P14Ir17
Dy
16.00 · 20.5%
P
28.00 · 35.9%
Ir
34.00 · 43.6%
能量与稳定性
凸包上方能量
0.0199
eV/atom
形成能
-0.9754
eV/atom
校正后总能量
-602.4920
eV
原始总能量
-602.4920
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
24.1189
总磁矩
0.0000
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
Dy14(P8Ir11)3 Dy3(PIr)4 P2Ir
计算时间
2024-12-20 08:19:46
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: agm017486707).
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 agm017486707
data_agm017486707
_cell_length_a 12.67611
_cell_length_b 12.67611
_cell_length_c 12.67611
_cell_angle_alpha 126.72245
_cell_angle_beta 126.72245
_cell_angle_gamma 78.70396
_cell_volume 1266.50965
_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
Dy1 Dy 0.04321 0.54321 0.93669 1.00000
Dy2 Dy 0.60651 0.10651 0.06331 1.00000
Dy3 Dy 0.10651 0.04321 0.50000 1.00000
Dy4 Dy 0.54321 0.60651 0.50000 1.00000
Dy5 Dy 0.83091 0.83091 0.00000 1.00000
Dy6 Dy 0.33091 0.33091 0.00000 1.00000
Dy7 Dy 0.32202 0.82202 0.50000 1.00000
Dy8 Dy 0.82202 0.32202 0.50000 1.00000
Dy9 Dy 0.58822 0.81862 0.25942 1.00000
Dy10 Dy 0.55919 0.32880 0.74058 1.00000
Dy11 Dy 0.32880 0.58822 0.76961 1.00000
Dy12 Dy 0.08822 0.82880 0.76961 1.00000
Dy13 Dy 0.81862 0.55919 0.23039 1.00000
Dy14 Dy 0.05919 0.31862 0.23039 1.00000
Dy15 Dy 0.82880 0.05919 0.74058 1.00000
Dy16 Dy 0.31862 0.08822 0.25942 1.00000
P1 P 0.01517 0.74921 0.22596 1.00000
P2 P 0.52325 0.78921 0.77404 1.00000
P3 P 0.78921 0.01517 0.26596 1.00000
P4 P 0.51517 0.28921 0.26596 1.00000
P5 P 0.74921 0.52325 0.73404 1.00000
P6 P 0.02325 0.24921 0.73404 1.00000
P7 P 0.28921 0.02325 0.77404 1.00000
P8 P 0.24921 0.51517 0.22596 1.00000
P9 P 0.10524 0.04858 0.26674 1.00000
P10 P 0.78183 0.83849 0.73326 1.00000
P11 P 0.83849 0.10524 0.05666 1.00000
P12 P 0.60524 0.33849 0.05666 1.00000
P13 P 0.04858 0.78183 0.94334 1.00000
P14 P 0.28183 0.54858 0.94334 1.00000
P15 P 0.33849 0.28183 0.73326 1.00000
P16 P 0.54858 0.60524 0.26674 1.00000
P17 P 0.62434 0.62434 0.00000 1.00000
P18 P 0.12434 0.12434 0.00000 1.00000
P19 P 0.55381 0.05381 0.66696 1.00000
P20 P 0.38685 0.88685 0.33304 1.00000
P21 P 0.88685 0.55381 0.50000 1.00000
P22 P 0.05381 0.38685 0.50000 1.00000
P23 P 0.12513 0.62513 0.50000 1.00000
P24 P 0.62513 0.12513 0.50000 1.00000
P25 P 0.86473 0.36473 0.97661 1.00000
P26 P 0.38813 0.88813 0.02339 1.00000
P27 P 0.88813 0.86473 0.50000 1.00000
P28 P 0.36473 0.38813 0.50000 1.00000
Ir1 Ir 0.93818 0.14446 0.31322 1.00000
Ir2 Ir 0.83124 0.62496 0.68678 1.00000
Ir3 Ir 0.62496 0.93818 0.79372 1.00000
Ir4 Ir 0.43818 0.12496 0.79372 1.00000
Ir5 Ir 0.14446 0.83124 0.20628 1.00000
Ir6 Ir 0.33124 0.64446 0.20628 1.00000
Ir7 Ir 0.12496 0.33124 0.68678 1.00000
Ir8 Ir 0.64446 0.43818 0.31322 1.00000
Ir9 Ir 0.81224 0.31224 0.73416 1.00000
Ir10 Ir 0.57808 0.07808 0.26584 1.00000
Ir11 Ir 0.07808 0.81224 0.50000 1.00000
Ir12 Ir 0.31224 0.57808 0.50000 1.00000
Ir13 Ir 0.07861 0.57861 0.73677 1.00000
Ir14 Ir 0.84184 0.34184 0.26323 1.00000
Ir15 Ir 0.34184 0.07861 0.50000 1.00000
Ir16 Ir 0.57861 0.84184 0.50000 1.00000
Ir17 Ir 0.72823 0.22823 0.93879 1.00000
Ir18 Ir 0.28944 0.78944 0.06121 1.00000
Ir19 Ir 0.78944 0.72823 0.50000 1.00000
Ir20 Ir 0.22823 0.28944 0.50000 1.00000
Ir21 Ir 0.83405 0.81588 0.24839 1.00000
Ir22 Ir 0.56748 0.58566 0.75161 1.00000
Ir23 Ir 0.58566 0.83405 0.01817 1.00000
Ir24 Ir 0.33405 0.08566 0.01817 1.00000
Ir25 Ir 0.81588 0.56748 0.98183 1.00000
Ir26 Ir 0.06748 0.31588 0.98183 1.00000
Ir27 Ir 0.08566 0.06748 0.75161 1.00000
Ir28 Ir 0.31588 0.33405 0.24839 1.00000
Ir29 Ir 0.32949 0.82949 0.76677 1.00000
Ir30 Ir 0.06272 0.56272 0.23323 1.00000
Ir31 Ir 0.56272 0.32949 0.50000 1.00000
Ir32 Ir 0.82949 0.06272 0.50000 1.00000
Ir33 Ir 0.99503 0.99503 0.00000 1.00000
Ir34 Ir 0.49503 0.49503 0.00000 1.00000
