Na3Eu12N5
Alexandria ALEXAlex-ID: agm001827062 · 空间群: Ia-3d (#230)
基础信息
化学式
Na3Eu12N5
Alex-ID
agm001827062
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,361.91
ų
晶胞参数 a
14.5310
Å
晶胞参数 b
14.5310
Å
晶胞参数 c
14.5310
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Na3Eu12N5
Eu
48.00 · 60.0%
Na
12.00 · 15.0%
N
20.00 · 25.0%
能量与稳定性
凸包上方能量
0.2374
eV/atom
形成能
-0.4198
eV/atom
校正后总能量
-701.6355
eV
原始总能量
-701.6355
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
165.0019
总磁矩
352.5937
μB
其他信息
原型 ID
A3B5C12_39_spg230
分解产物
Eu2N Na Eu
计算时间
2022-05-11 20:59:47.316434
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: agm001827062).
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 agm001827062
data_agm001827062
_cell_length_a 14.53099
_cell_length_b 14.53099
_cell_length_c 14.53099
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2361.91364
_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
Eu1 Eu 0.68784 0.10334 0.00081 1.00000
Eu2 Eu 0.31298 0.50081 0.39748 1.00000
Eu3 Eu 0.99919 0.39666 0.31216 1.00000
Eu4 Eu 0.50081 0.18784 0.10334 1.00000
Eu5 Eu 0.58450 0.68784 0.68702 1.00000
Eu6 Eu 0.99919 0.60252 0.18702 1.00000
Eu7 Eu 0.31298 0.81216 0.41550 1.00000
Eu8 Eu 0.10252 0.91550 0.10334 1.00000
Eu9 Eu 0.60252 0.99919 0.68702 1.00000
Eu10 Eu 0.68784 0.58450 0.18702 1.00000
Eu11 Eu 0.81216 0.49919 0.39666 1.00000
Eu12 Eu 0.81298 0.89748 0.00081 1.00000
Eu13 Eu 0.10334 0.68784 0.50081 1.00000
Eu14 Eu 0.39666 0.39748 0.08450 1.00000
Eu15 Eu 0.08450 0.89748 0.39666 1.00000
Eu16 Eu 0.41550 0.10334 0.60252 1.00000
Eu17 Eu 0.08450 0.18702 0.18784 1.00000
Eu18 Eu 0.49919 0.68702 0.10252 1.00000
Eu19 Eu 0.81298 0.91550 0.31216 1.00000
Eu20 Eu 0.10334 0.41550 0.10252 1.00000
Eu21 Eu 0.39666 0.99919 0.81216 1.00000
Eu22 Eu 0.60252 0.60334 0.41550 1.00000
Eu23 Eu 0.89748 0.81298 0.50081 1.00000
Eu24 Eu 0.81216 0.31298 0.91550 1.00000
Eu25 Eu 0.39748 0.39666 0.58450 1.00000
Eu26 Eu 0.10252 0.18702 0.49919 1.00000
Eu27 Eu 0.18784 0.68702 0.08450 1.00000
Eu28 Eu 0.18702 0.08450 0.68784 1.00000
Eu29 Eu 0.60334 0.00081 0.18784 1.00000
Eu30 Eu 0.89666 0.58450 0.89748 1.00000
Eu31 Eu 0.50081 0.31298 0.89748 1.00000
Eu32 Eu 0.58450 0.89666 0.39748 1.00000
Eu33 Eu 0.91550 0.81298 0.81216 1.00000
Eu34 Eu 0.91550 0.10252 0.60334 1.00000
Eu35 Eu 0.89666 0.31216 0.49919 1.00000
Eu36 Eu 0.18702 0.10252 0.99919 1.00000
Eu37 Eu 0.60334 0.60252 0.91550 1.00000
Eu38 Eu 0.39748 0.00081 0.31298 1.00000
Eu39 Eu 0.31216 0.41550 0.81298 1.00000
Eu40 Eu 0.18784 0.50081 0.60334 1.00000
Eu41 Eu 0.89748 0.08450 0.89666 1.00000
Eu42 Eu 0.68702 0.18784 0.58450 1.00000
Eu43 Eu 0.49919 0.81216 0.89666 1.00000
Eu44 Eu 0.00081 0.39748 0.81298 1.00000
Eu45 Eu 0.41550 0.31216 0.31298 1.00000
Eu46 Eu 0.00081 0.60334 0.68784 1.00000
Eu47 Eu 0.68702 0.49919 0.60252 1.00000
Eu48 Eu 0.31216 0.89666 0.99919 1.00000
Na1 Na 0.75000 0.37500 0.12500 1.00000
Na2 Na 0.87500 0.75000 0.12500 1.00000
Na3 Na 0.37500 0.75000 0.62500 1.00000
Na4 Na 0.25000 0.12500 0.37500 1.00000
Na5 Na 0.87500 0.12500 0.25000 1.00000
Na6 Na 0.37500 0.62500 0.25000 1.00000
Na7 Na 0.62500 0.37500 0.75000 1.00000
Na8 Na 0.12500 0.87500 0.75000 1.00000
Na9 Na 0.75000 0.87500 0.62500 1.00000
Na10 Na 0.62500 0.25000 0.37500 1.00000
Na11 Na 0.12500 0.25000 0.87500 1.00000
Na12 Na 0.25000 0.62500 0.87500 1.00000
N1 N 0.12500 0.37500 0.25000 1.00000
N2 N 0.00000 0.50000 0.00000 1.00000
N3 N 0.00000 0.00000 0.00000 1.00000
N4 N 0.37500 0.25000 0.12500 1.00000
N5 N 0.50000 0.00000 0.50000 1.00000
N6 N 0.50000 0.50000 0.00000 1.00000
N7 N 0.12500 0.75000 0.37500 1.00000
N8 N 0.75000 0.12500 0.87500 1.00000
N9 N 0.75000 0.62500 0.37500 1.00000
N10 N 0.37500 0.12500 0.75000 1.00000
N11 N 0.62500 0.87500 0.25000 1.00000
N12 N 0.50000 0.50000 0.50000 1.00000
N13 N 0.50000 0.00000 0.00000 1.00000
N14 N 0.00000 0.00000 0.50000 1.00000
N15 N 0.25000 0.37500 0.62500 1.00000
N16 N 0.25000 0.87500 0.12500 1.00000
N17 N 0.00000 0.50000 0.50000 1.00000
N18 N 0.87500 0.25000 0.62500 1.00000
N19 N 0.62500 0.75000 0.87500 1.00000
N20 N 0.87500 0.62500 0.75000 1.00000
