Er13Zn58
Alexandria ALEXAlex-ID: agm006232807 · 空间群: P6_3/mmc (#194)
基础信息
化学式
Er13Zn58
Alex-ID
agm006232807
元素数
2
位点数
142
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
2,427.49
ų
晶胞参数 a
13.8646
Å
晶胞参数 b
14.2188
Å
晶胞参数 c
14.2188
Å
α 角
120.00
°
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
Er13Zn58
Er
26.00 · 18.3%
Zn
116.00 · 81.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2958
eV/atom
校正后总能量
-308.9087
eV
原始总能量
-308.9087
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
29.1180
总磁矩
0.0000
μB
其他信息
原型 ID
A13B58_0_spg194
分解产物
Er13Zn58
计算时间
2023-11-05 20:47:31
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: agm006232807).
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 agm006232807
data_agm006232807
_cell_length_a 13.86458
_cell_length_b 14.21878
_cell_length_c 14.21878
_cell_angle_alpha 120.00095
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2427.49242
_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 0.50000 0.00000 0.00000 1.00000
Er2 Er 0.00000 0.00000 0.00000 1.00000
Er3 Er 0.75000 0.45732 0.91465 1.00000
Er4 Er 0.75000 0.45732 0.54268 1.00000
Er5 Er 0.75000 0.08535 0.54268 1.00000
Er6 Er 0.25000 0.54268 0.08535 1.00000
Er7 Er 0.25000 0.54268 0.45732 1.00000
Er8 Er 0.25000 0.91465 0.45732 1.00000
Er9 Er 0.75000 0.12852 0.25703 1.00000
Er10 Er 0.75000 0.12852 0.87148 1.00000
Er11 Er 0.75000 0.74297 0.87148 1.00000
Er12 Er 0.25000 0.87148 0.74297 1.00000
Er13 Er 0.25000 0.87148 0.12852 1.00000
Er14 Er 0.25000 0.25703 0.12852 1.00000
Er15 Er 0.55202 0.79431 0.58861 1.00000
Er16 Er 0.55202 0.79431 0.20569 1.00000
Er17 Er 0.55202 0.41139 0.20569 1.00000
Er18 Er 0.44798 0.20569 0.41139 1.00000
Er19 Er 0.44798 0.20569 0.79431 1.00000
Er20 Er 0.44798 0.58861 0.79431 1.00000
Er21 Er 0.05202 0.20569 0.41139 1.00000
Er22 Er 0.05202 0.20569 0.79431 1.00000
Er23 Er 0.05202 0.58861 0.79431 1.00000
Er24 Er 0.94798 0.79431 0.58861 1.00000
Er25 Er 0.94798 0.79431 0.20569 1.00000
Er26 Er 0.94798 0.41139 0.20569 1.00000
Zn1 Zn 0.75000 0.00000 1.00000 1.00000
Zn2 Zn 0.25000 1.00000 0.00000 1.00000
Zn3 Zn 0.25000 0.66667 0.33333 1.00000
Zn4 Zn 0.75000 0.33333 0.66667 1.00000
Zn5 Zn 0.59549 0.66667 0.33333 1.00000
Zn6 Zn 0.40451 0.33333 0.66667 1.00000
Zn7 Zn 0.09549 0.33333 0.66667 1.00000
Zn8 Zn 0.90451 0.66667 0.33333 1.00000
Zn9 Zn 0.50000 0.50000 0.00000 1.00000
Zn10 Zn 0.50000 0.50000 0.50000 1.00000
Zn11 Zn 0.50000 0.00000 0.50000 1.00000
Zn12 Zn 0.00000 0.50000 0.00000 1.00000
Zn13 Zn 0.00000 0.50000 0.50000 1.00000
Zn14 Zn 0.00000 0.00000 0.50000 1.00000
Zn15 Zn 0.75000 0.73084 0.46169 1.00000
Zn16 Zn 0.75000 0.73085 0.26915 1.00000
Zn17 Zn 0.75000 0.53831 0.26916 1.00000
Zn18 Zn 0.25000 0.26916 0.53831 1.00000
Zn19 Zn 0.25000 0.26915 0.73085 1.00000
Zn20 Zn 0.25000 0.46169 0.73084 1.00000
Zn21 Zn 0.50000 0.79991 1.00000 1.00000
Zn22 Zn 0.50000 0.20009 0.20009 1.00000
Zn23 Zn 0.50000 1.00000 0.79991 1.00000
Zn24 Zn 0.50000 0.20009 0.00000 1.00000
Zn25 Zn 0.50000 0.00000 0.20009 1.00000
Zn26 Zn 0.50000 0.79991 0.79991 1.00000
Zn27 Zn 1.00000 0.20009 0.00000 1.00000
Zn28 Zn 0.00000 0.79991 0.79991 1.00000
Zn29 Zn 0.00000 0.00000 0.20009 1.00000
Zn30 Zn 0.00000 0.79991 1.00000 1.00000
Zn31 Zn 1.00000 1.00000 0.79991 1.00000
Zn32 Zn 0.00000 0.20009 0.20009 1.00000
Zn33 Zn 0.75000 0.91594 0.63605 1.00000
Zn34 Zn 0.75000 0.72012 0.08406 1.00000
Zn35 Zn 0.75000 0.36395 0.27989 1.00000
Zn36 Zn 0.75000 0.72011 0.63605 1.00000
Zn37 Zn 0.75000 0.36395 0.08406 1.00000
Zn38 Zn 0.75000 0.91594 0.27988 1.00000
Zn39 Zn 0.25000 0.08406 0.36395 1.00000
Zn40 Zn 0.25000 0.27988 0.91594 1.00000
Zn41 Zn 0.25000 0.63605 0.72011 1.00000
Zn42 Zn 0.25000 0.27989 0.36395 1.00000
Zn43 Zn 0.25000 0.63605 0.91594 1.00000
Zn44 Zn 0.25000 0.08406 0.72012 1.00000
Zn45 Zn 0.65636 0.90595 0.81190 1.00000
Zn46 Zn 0.65636 0.90595 0.09405 1.00000
Zn47 Zn 0.65636 0.18810 0.09405 1.00000
Zn48 Zn 0.34364 0.09405 0.18810 1.00000
Zn49 Zn 0.34364 0.09405 0.90595 1.00000
Zn50 Zn 0.34364 0.81190 0.90595 1.00000
Zn51 Zn 0.15636 0.09405 0.18810 1.00000
Zn52 Zn 0.15636 0.09405 0.90595 1.00000
Zn53 Zn 0.15636 0.81190 0.90595 1.00000
Zn54 Zn 0.84364 0.90595 0.81190 1.00000
Zn55 Zn 0.84364 0.90595 0.09405 1.00000
Zn56 Zn 0.84364 0.18810 0.09405 1.00000
Zn57 Zn 0.14336 0.43750 0.87500 1.00000
Zn58 Zn 0.14336 0.43750 0.56250 1.00000
Zn59 Zn 0.14336 0.12500 0.56250 1.00000
Zn60 Zn 0.85664 0.56250 0.12500 1.00000
Zn61 Zn 0.85664 0.56250 0.43750 1.00000
Zn62 Zn 0.85664 0.87500 0.43750 1.00000
Zn63 Zn 0.64336 0.56250 0.12500 1.00000
Zn64 Zn 0.64336 0.56250 0.43750 1.00000
Zn65 Zn 0.64336 0.87500 0.43750 1.00000
Zn66 Zn 0.35664 0.43750 0.87500 1.00000
Zn67 Zn 0.35664 0.43750 0.56250 1.00000
Zn68 Zn 0.35664 0.12500 0.56250 1.00000
Zn69 Zn 0.55130 0.39922 0.79843 1.00000
Zn70 Zn 0.55129 0.39921 0.60079 1.00000
Zn71 Zn 0.55130 0.20157 0.60078 1.00000
Zn72 Zn 0.44870 0.60078 0.20157 1.00000
Zn73 Zn 0.44871 0.60079 0.39921 1.00000
Zn74 Zn 0.44870 0.79843 0.39922 1.00000
Zn75 Zn 0.05130 0.60078 0.20157 1.00000
Zn76 Zn 0.05129 0.60079 0.39921 1.00000
Zn77 Zn 0.05130 0.79843 0.39922 1.00000
Zn78 Zn 0.94870 0.39922 0.79843 1.00000
Zn79 Zn 0.94871 0.39921 0.60079 1.00000
Zn80 Zn 0.94870 0.20157 0.60078 1.00000
Zn81 Zn 0.15795 0.76366 0.52731 1.00000
Zn82 Zn 0.15795 0.76366 0.23634 1.00000
Zn83 Zn 0.15795 0.47269 0.23634 1.00000
Zn84 Zn 0.84205 0.23634 0.47269 1.00000
Zn85 Zn 0.84205 0.23634 0.76366 1.00000
Zn86 Zn 0.84205 0.52731 0.76366 1.00000
Zn87 Zn 0.65795 0.23634 0.47269 1.00000
Zn88 Zn 0.65795 0.23634 0.76366 1.00000
Zn89 Zn 0.65795 0.52731 0.76366 1.00000
Zn90 Zn 0.34205 0.76366 0.52731 1.00000
Zn91 Zn 0.34205 0.76366 0.23634 1.00000
Zn92 Zn 0.34205 0.47269 0.23634 1.00000
Zn93 Zn 0.60191 0.63405 0.96420 1.00000
Zn94 Zn 0.60191 0.33015 0.36595 1.00000
Zn95 Zn 0.60191 0.03579 0.66984 1.00000
Zn96 Zn 0.60191 0.33016 0.96421 1.00000
Zn97 Zn 0.60191 0.03580 0.36595 1.00000
Zn98 Zn 0.60191 0.63405 0.66985 1.00000
Zn99 Zn 0.39809 0.36595 0.03580 1.00000
Zn100 Zn 0.39809 0.66985 0.63405 1.00000
Zn101 Zn 0.39809 0.96421 0.33016 1.00000
Zn102 Zn 0.39809 0.66984 0.03579 1.00000
Zn103 Zn 0.39809 0.96420 0.63405 1.00000
Zn104 Zn 0.39809 0.36595 0.33015 1.00000
Zn105 Zn 0.10191 0.36595 0.03580 1.00000
Zn106 Zn 0.10191 0.66985 0.63405 1.00000
Zn107 Zn 0.10191 0.96421 0.33016 1.00000
Zn108 Zn 0.10191 0.66984 0.03579 1.00000
Zn109 Zn 0.10191 0.96420 0.63405 1.00000
Zn110 Zn 0.10191 0.36595 0.33015 1.00000
Zn111 Zn 0.89809 0.63405 0.96420 1.00000
Zn112 Zn 0.89809 0.33015 0.36595 1.00000
Zn113 Zn 0.89809 0.03579 0.66984 1.00000
Zn114 Zn 0.89809 0.33016 0.96421 1.00000
Zn115 Zn 0.89809 0.03580 0.36595 1.00000
Zn116 Zn 0.89809 0.63405 0.66985 1.00000
