Er13Re3I16
Alexandria ALEXAlex-ID: agm008409142 · 空间群: Pnnm (#58)
基础信息
化学式
Er13Re3I16
Alex-ID
agm008409142
元素数
3
位点数
64
空间群
Pnnm (#58)
晶系
orthorhombic
体积
2,611.55
ų
晶胞参数 a
9.5350
Å
晶胞参数 b
12.2158
Å
晶胞参数 c
22.4211
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
Er13Re3I16
Er
26.00 · 40.6%
Re
6.00 · 9.4%
I
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0067
eV/atom
形成能
-0.9933
eV/atom
校正后总能量
-306.4992
eV
原始总能量
-306.4992
eV
电子结构
间接带隙
0.1443
eV
直接带隙
0.1460
eV
费米能级态密度
18.4621
总磁矩
0.0001
μB
其他信息
原型 ID
A3B13C16_2_spg58
分解产物
Er20Re5I24 Er ErI3
计算时间
2025-03-10 11:02:18.539200
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: agm008409142).
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 agm008409142
data_agm008409142
_cell_length_a 9.53497
_cell_length_b 12.21581
_cell_length_c 22.42112
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2611.55204
_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 0.31940 0.09786 0.40290 1.00000
Er2 Er 0.31940 0.90214 0.59710 1.00000
Er3 Er 0.18060 0.59786 0.09710 1.00000
Er4 Er 0.18060 0.40214 0.90290 1.00000
Er5 Er 0.68060 0.90214 0.59710 1.00000
Er6 Er 0.68060 0.09786 0.40290 1.00000
Er7 Er 0.81940 0.40214 0.90290 1.00000
Er8 Er 0.81940 0.59786 0.09710 1.00000
Er9 Er 0.31875 0.82733 0.44614 1.00000
Er10 Er 0.31875 0.17267 0.55386 1.00000
Er11 Er 0.18125 0.32733 0.05386 1.00000
Er12 Er 0.18125 0.67267 0.94614 1.00000
Er13 Er 0.68125 0.17267 0.55386 1.00000
Er14 Er 0.68125 0.82733 0.44614 1.00000
Er15 Er 0.81875 0.67267 0.94614 1.00000
Er16 Er 0.81875 0.32733 0.05386 1.00000
Er17 Er 0.00000 0.81383 0.52727 1.00000
Er18 Er 0.00000 0.18617 0.47273 1.00000
Er19 Er 0.50000 0.31383 0.97273 1.00000
Er20 Er 0.50000 0.68617 0.02727 1.00000
Er21 Er 0.00000 0.94853 0.39681 1.00000
Er22 Er 0.00000 0.05147 0.60319 1.00000
Er23 Er 0.50000 0.44853 0.10319 1.00000
Er24 Er 0.50000 0.55147 0.89681 1.00000
Er25 Er 0.50000 0.50000 0.50000 1.00000
Er26 Er 0.00000 0.00000 0.00000 1.00000
Re1 Re 0.17459 0.00000 0.50000 1.00000
Re2 Re 0.32541 0.50000 0.00000 1.00000
Re3 Re 0.82541 0.00000 0.50000 1.00000
Re4 Re 0.67459 0.50000 0.00000 1.00000
Re5 Re 0.50000 0.00000 0.50000 1.00000
Re6 Re 0.00000 0.50000 0.00000 1.00000
I1 I 0.50000 0.63074 0.38635 1.00000
I2 I 0.50000 0.36926 0.61365 1.00000
I3 I 0.00000 0.13074 0.11365 1.00000
I4 I 0.00000 0.86926 0.88635 1.00000
I5 I 0.27022 0.90381 0.31407 1.00000
I6 I 0.27022 0.09619 0.68593 1.00000
I7 I 0.22978 0.40381 0.18593 1.00000
I8 I 0.22978 0.59619 0.81407 1.00000
I9 I 0.72978 0.09619 0.68593 1.00000
I10 I 0.72978 0.90381 0.31407 1.00000
I11 I 0.77022 0.59619 0.81407 1.00000
I12 I 0.77022 0.40381 0.18593 1.00000
I13 I 0.27302 0.64536 0.55211 1.00000
I14 I 0.27302 0.35464 0.44789 1.00000
I15 I 0.22698 0.14536 0.94789 1.00000
I16 I 0.22698 0.85464 0.05211 1.00000
I17 I 0.72698 0.35464 0.44789 1.00000
I18 I 0.72698 0.64536 0.55211 1.00000
I19 I 0.77302 0.85464 0.05211 1.00000
I20 I 0.77302 0.14536 0.94789 1.00000
I21 I 0.50000 0.20779 0.30618 1.00000
I22 I 0.50000 0.79221 0.69382 1.00000
I23 I 0.00000 0.70779 0.19382 1.00000
I24 I 0.00000 0.29221 0.80618 1.00000
I25 I 0.00000 0.68962 0.40607 1.00000
I26 I 0.00000 0.31038 0.59393 1.00000
I27 I 0.50000 0.18962 0.09393 1.00000
I28 I 0.50000 0.81038 0.90607 1.00000
I29 I 0.00000 0.81791 0.66594 1.00000
I30 I 0.00000 0.18209 0.33406 1.00000
I31 I 0.50000 0.31791 0.83406 1.00000
I32 I 0.50000 0.68209 0.16594 1.00000
