Er8P14Ir17
Alexandria ALEXAlex-ID: agm017379825 · 空间群: I4cm (#108)
基础信息
化学式
Er8P14Ir17
Alex-ID
agm017379825
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,254.70
ų
晶胞参数 a
12.6321
Å
晶胞参数 b
12.6321
Å
晶胞参数 c
11.3363
Å
α 角
63.35
°
β 角
116.65
°
γ 角
126.69
°
组成
元素组成（原子分数）
组成信息
化学式
Er8P14Ir17
Er
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
0.0180
eV/atom
形成能
-0.9703
eV/atom
校正后总能量
-601.4420
eV
原始总能量
-601.4420
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
25.7932
总磁矩
0.0000
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
Er3(PIr)4 Er14(P8Ir11)3 P2Ir
计算时间
2025-01-06 23:09:37
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: agm017379825).
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 agm017379825
data_agm017379825
_cell_length_a 12.63208
_cell_length_b 12.63208
_cell_length_c 11.33628
_cell_angle_alpha 63.35105
_cell_angle_beta 116.64895
_cell_angle_gamma 126.68584
_cell_volume 1254.70399
_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
Er1 Er 0.95735 0.10673 0.89318 1.00000
Er2 Er 0.39334 0.54263 0.45726 1.00000
Er3 Er 0.89327 0.04265 0.39318 1.00000
Er4 Er 0.45737 0.60666 0.95726 1.00000
Er5 Er 0.16925 0.33074 0.16914 1.00000
Er6 Er 0.66926 0.83075 0.66914 1.00000
Er7 Er 0.67750 0.82253 0.17735 1.00000
Er8 Er 0.17747 0.32250 0.67735 1.00000
Er9 Er 0.41171 0.05860 0.67150 1.00000
Er10 Er 0.44138 0.08830 0.18134 1.00000
Er11 Er 0.67161 0.31849 0.44129 1.00000
Er12 Er 0.91170 0.55862 0.68134 1.00000
Er13 Er 0.18145 0.82838 0.41160 1.00000
Er14 Er 0.94140 0.58829 0.17150 1.00000
Er15 Er 0.17162 0.81855 0.91160 1.00000
Er16 Er 0.68151 0.32839 0.94129 1.00000
P1 P 0.98486 0.02259 0.21146 1.00000
P2 P 0.47740 0.51506 0.25061 1.00000
P3 P 0.21150 0.24924 0.47726 1.00000
P4 P 0.48494 0.52260 0.75061 1.00000
P5 P 0.25069 0.28835 0.98480 1.00000
P6 P 0.97741 0.01514 0.71145 1.00000
P7 P 0.71165 0.74931 0.48480 1.00000
P8 P 0.75076 0.78850 0.97726 1.00000
P9 P 0.89486 0.28107 0.16156 1.00000
P10 P 0.21899 0.60515 0.95200 1.00000
P11 P 0.16172 0.54789 0.21883 1.00000
P12 P 0.39485 0.78101 0.45200 1.00000
P13 P 0.95212 0.33835 0.89471 1.00000
P14 P 0.71893 0.10514 0.66156 1.00000
P15 P 0.66165 0.04788 0.39471 1.00000
P16 P 0.45211 0.83828 0.71883 1.00000
P17 P 0.37677 0.12317 0.37669 1.00000
P18 P 0.87683 0.62323 0.87669 1.00000
P19 P 0.44556 0.88755 0.11234 1.00000
P20 P 0.61238 0.05448 0.94542 1.00000
P21 P 0.11245 0.55444 0.61234 1.00000
P22 P 0.94552 0.38762 0.44542 1.00000
P23 P 0.87689 0.62316 0.37673 1.00000
P24 P 0.37684 0.12311 0.87673 1.00000
P25 P 0.13551 0.88825 0.11164 1.00000
P26 P 0.61175 0.36446 0.63541 1.00000
P27 P 0.11175 0.86449 0.61164 1.00000
P28 P 0.63554 0.38825 0.13541 1.00000
Ir1 Ir 0.06176 0.33002 0.37566 1.00000
Ir2 Ir 0.16999 0.43817 0.85589 1.00000
Ir3 Ir 0.37582 0.64398 0.16990 1.00000
Ir4 Ir 0.56183 0.83001 0.35589 1.00000
Ir5 Ir 0.85598 0.12423 0.06166 1.00000
Ir6 Ir 0.66998 0.93824 0.87566 1.00000
Ir7 Ir 0.87577 0.14402 0.56166 1.00000
Ir8 Ir 0.35602 0.62418 0.66990 1.00000
Ir9 Ir 0.18806 0.07902 0.92101 1.00000
Ir10 Ir 0.42118 0.31204 0.68799 1.00000
Ir11 Ir 0.92098 0.81194 0.42101 1.00000
Ir12 Ir 0.68796 0.57882 0.18799 1.00000
Ir13 Ir 0.92108 0.34179 0.65813 1.00000
Ir14 Ir 0.15826 0.57896 0.42097 1.00000
Ir15 Ir 0.65821 0.07892 0.15813 1.00000
Ir16 Ir 0.42104 0.84174 0.92097 1.00000
Ir17 Ir 0.27155 0.78982 0.21006 1.00000
Ir18 Ir 0.71016 0.22842 0.77145 1.00000
Ir19 Ir 0.21018 0.72845 0.71006 1.00000
Ir20 Ir 0.77158 0.28984 0.27145 1.00000
Ir21 Ir 0.16636 0.06701 0.41468 1.00000
Ir22 Ir 0.43288 0.33348 0.18452 1.00000
Ir23 Ir 0.41473 0.31535 0.43286 1.00000
Ir24 Ir 0.66652 0.56712 0.68452 1.00000
Ir25 Ir 0.18456 0.08515 0.16640 1.00000
Ir26 Ir 0.93299 0.83364 0.91468 1.00000
Ir27 Ir 0.91485 0.81544 0.66640 1.00000
Ir28 Ir 0.68465 0.58527 0.93286 1.00000
Ir29 Ir 0.67146 0.56189 0.43797 1.00000
Ir30 Ir 0.93797 0.82840 0.17147 1.00000
Ir31 Ir 0.43811 0.32854 0.93797 1.00000
Ir32 Ir 0.17160 0.06203 0.67147 1.00000
Ir33 Ir 0.00506 0.49501 0.00490 1.00000
Ir34 Ir 0.50499 0.99494 0.50490 1.00000
