Na3Li3Lu2F12
Alexandria ALEXAlex-ID: agm082425758 · 空间群: Ia-3d (#230)
基础信息
化学式
Na3Li3Lu2F12
Alex-ID
agm082425758
元素数
4
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,085.85
ų
晶胞参数 a
11.2150
Å
晶胞参数 b
11.2150
Å
晶胞参数 c
11.2150
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
Na3Li3Lu2F12
Na
12.00 · 15.0%
Li
12.00 · 15.0%
Lu
8.00 · 10.0%
F
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.0010
eV/atom
形成能
-3.6618
eV/atom
校正后总能量
-436.0949
eV
原始总能量
-436.0949
eV
电子结构
间接带隙
6.7838
eV
直接带隙
6.8616
eV
费米能级态密度
0.0000
总磁矩
0.0042
μB
其他信息
原型 ID
A2B3C3D12_2_spg230
分解产物
LiLuF4 NaF LiF
计算时间
2025-02-24 22:02:17
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: agm082425758).
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 agm082425758
data_agm082425758
_cell_length_a 11.21496
_cell_length_b 11.21496
_cell_length_c 11.21496
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1085.85392
_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
Na1 Na 0.37500 0.12500 0.25000 1.00000
Na2 Na 0.62500 0.87500 0.75000 1.00000
Na3 Na 0.12500 0.37500 0.75000 1.00000
Na4 Na 0.87500 0.62500 0.25000 1.00000
Na5 Na 0.25000 0.37500 0.12500 1.00000
Na6 Na 0.75000 0.62500 0.87500 1.00000
Na7 Na 0.75000 0.12500 0.37500 1.00000
Na8 Na 0.25000 0.87500 0.62500 1.00000
Na9 Na 0.12500 0.25000 0.37500 1.00000
Na10 Na 0.87500 0.75000 0.62500 1.00000
Na11 Na 0.37500 0.75000 0.12500 1.00000
Na12 Na 0.62500 0.25000 0.87500 1.00000
Li1 Li 0.62500 0.37500 0.25000 1.00000
Li2 Li 0.37500 0.62500 0.75000 1.00000
Li3 Li 0.87500 0.12500 0.75000 1.00000
Li4 Li 0.12500 0.87500 0.25000 1.00000
Li5 Li 0.25000 0.62500 0.37500 1.00000
Li6 Li 0.75000 0.37500 0.62500 1.00000
Li7 Li 0.75000 0.87500 0.12500 1.00000
Li8 Li 0.25000 0.12500 0.87500 1.00000
Li9 Li 0.37500 0.25000 0.62500 1.00000
Li10 Li 0.62500 0.75000 0.37500 1.00000
Li11 Li 0.12500 0.75000 0.87500 1.00000
Li12 Li 0.87500 0.25000 0.12500 1.00000
Lu1 Lu 0.00000 0.00000 0.00000 1.00000
Lu2 Lu 0.00000 0.50000 0.00000 1.00000
Lu3 Lu 0.50000 0.00000 0.50000 1.00000
Lu4 Lu 0.00000 0.00000 0.50000 1.00000
Lu5 Lu 0.50000 0.50000 0.00000 1.00000
Lu6 Lu 0.50000 0.50000 0.50000 1.00000
Lu7 Lu 0.00000 0.50000 0.50000 1.00000
Lu8 Lu 0.50000 0.00000 0.00000 1.00000
F1 F 0.29505 0.31758 0.91739 1.00000
F2 F 0.70495 0.68242 0.08261 1.00000
F3 F 0.31758 0.90019 0.02253 1.00000
F4 F 0.68242 0.09981 0.97747 1.00000
F5 F 0.90019 0.37766 0.58261 1.00000
F6 F 0.09981 0.62234 0.41739 1.00000
F7 F 0.37766 0.29505 0.47747 1.00000
F8 F 0.62234 0.70495 0.52253 1.00000
F9 F 0.20495 0.12234 0.02253 1.00000
F10 F 0.79505 0.87766 0.97747 1.00000
F11 F 0.18242 0.20495 0.58261 1.00000
F12 F 0.81758 0.79505 0.41739 1.00000
F13 F 0.59981 0.18242 0.47747 1.00000
F14 F 0.40019 0.81758 0.52253 1.00000
F15 F 0.12234 0.59981 0.91739 1.00000
F16 F 0.87766 0.40019 0.08261 1.00000
F17 F 0.91739 0.29505 0.31758 1.00000
F18 F 0.08261 0.70495 0.68242 1.00000
F19 F 0.02253 0.31758 0.90019 1.00000
F20 F 0.97747 0.68242 0.09981 1.00000
F21 F 0.58261 0.90019 0.37766 1.00000
F22 F 0.41739 0.09981 0.62234 1.00000
F23 F 0.47747 0.37766 0.29505 1.00000
F24 F 0.52253 0.62234 0.70495 1.00000
F25 F 0.02253 0.20495 0.12234 1.00000
F26 F 0.97747 0.79505 0.87766 1.00000
F27 F 0.58261 0.18242 0.20495 1.00000
F28 F 0.41739 0.81758 0.79505 1.00000
F29 F 0.47747 0.59981 0.18242 1.00000
F30 F 0.52253 0.40019 0.81758 1.00000
F31 F 0.91739 0.12234 0.59981 1.00000
F32 F 0.08261 0.87766 0.40019 1.00000
F33 F 0.31758 0.91739 0.29505 1.00000
F34 F 0.68242 0.08261 0.70495 1.00000
F35 F 0.90019 0.02253 0.31758 1.00000
F36 F 0.09981 0.97747 0.68242 1.00000
F37 F 0.37766 0.58261 0.90019 1.00000
F38 F 0.62234 0.41739 0.09981 1.00000
F39 F 0.29505 0.47747 0.37766 1.00000
F40 F 0.70495 0.52253 0.62234 1.00000
F41 F 0.12234 0.02253 0.20495 1.00000
F42 F 0.87766 0.97747 0.79505 1.00000
F43 F 0.20495 0.58261 0.18242 1.00000
F44 F 0.79505 0.41739 0.81758 1.00000
F45 F 0.18242 0.47747 0.59981 1.00000
F46 F 0.81758 0.52253 0.40019 1.00000
F47 F 0.59981 0.91739 0.12234 1.00000
F48 F 0.40019 0.08261 0.87766 1.00000
