RbNaU5F22
Alexandria ALEXAlex-ID: agm009041985 · 空间群: P4/nbm (#125)
基础信息
化学式
RbNaU5F22
Alex-ID
agm009041985
元素数
4
位点数
58
空间群
P4/nbm (#125)
晶系
tetragonal
体积
965.46
ų
晶胞参数 a
8.7236
Å
晶胞参数 b
8.7236
Å
晶胞参数 c
12.6864
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
RbNaU5F22
Rb
2.00 · 3.4%
Na
2.00 · 3.4%
U
10.00 · 17.2%
F
44.00 · 75.9%
能量与稳定性
凸包上方能量
0.0059
eV/atom
形成能
-3.8639
eV/atom
校正后总能量
-404.0638
eV
原始总能量
-404.0638
eV
电子结构
间接带隙
0.0562
eV
直接带隙
0.0745
eV
费米能级态密度
51.6916
总磁矩
20.0000
μB
其他信息
原型 ID
ABC5D22_0_spg30
分解产物
RbUF5 Na3U4F19 RbUF6 U4F15
计算时间
2024-12-10 01:48:18
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: agm009041985).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009041985
data_agm009041985
_cell_length_a 8.72365
_cell_length_b 8.72365
_cell_length_c 12.68644
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 965.46353
_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
Rb1 Rb 0.50000 0.50000 0.00000 1.00000
Rb2 Rb 0.00000 0.00000 0.00000 1.00000
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.50000 0.00000 1.00000
U1 U 0.18279 0.31721 0.25182 1.00000
U2 U 0.68279 0.18279 0.25182 1.00000
U3 U 0.31721 0.81721 0.25182 1.00000
U4 U 0.81721 0.68279 0.25182 1.00000
U5 U 0.31721 0.18279 0.74818 1.00000
U6 U 0.81721 0.31721 0.74818 1.00000
U7 U 0.18279 0.68279 0.74818 1.00000
U8 U 0.68279 0.81721 0.74818 1.00000
U9 U 0.50000 0.50000 0.50000 1.00000
U10 U 0.00000 0.00000 0.50000 1.00000
F1 F 0.15646 0.34354 0.08345 1.00000
F2 F 0.65646 0.15646 0.08345 1.00000
F3 F 0.34354 0.84354 0.08345 1.00000
F4 F 0.84354 0.65646 0.08345 1.00000
F5 F 0.34354 0.15646 0.91655 1.00000
F6 F 0.84354 0.34354 0.91655 1.00000
F7 F 0.15646 0.65646 0.91655 1.00000
F8 F 0.65646 0.84354 0.91655 1.00000
F9 F 0.30088 0.41102 0.39997 1.00000
F10 F 0.80088 0.08898 0.39997 1.00000
F11 F 0.19912 0.91102 0.39997 1.00000
F12 F 0.69912 0.58898 0.39997 1.00000
F13 F 0.19912 0.08898 0.60003 1.00000
F14 F 0.69912 0.41102 0.60003 1.00000
F15 F 0.30088 0.58898 0.60003 1.00000
F16 F 0.80088 0.91102 0.60003 1.00000
F17 F 0.41102 0.30088 0.60003 1.00000
F18 F 0.08898 0.80088 0.60003 1.00000
F19 F 0.91102 0.19912 0.60003 1.00000
F20 F 0.58898 0.69912 0.60003 1.00000
F21 F 0.08898 0.19912 0.39997 1.00000
F22 F 0.41102 0.69912 0.39997 1.00000
F23 F 0.58898 0.30088 0.39997 1.00000
F24 F 0.91102 0.80088 0.39997 1.00000
F25 F 0.28351 0.56493 0.20983 1.00000
F26 F 0.78351 0.93507 0.20983 1.00000
F27 F 0.21649 0.06493 0.20983 1.00000
F28 F 0.71649 0.43507 0.20983 1.00000
F29 F 0.21649 0.93507 0.79017 1.00000
F30 F 0.71649 0.56493 0.79017 1.00000
F31 F 0.28351 0.43507 0.79017 1.00000
F32 F 0.78351 0.06493 0.79017 1.00000
F33 F 0.56493 0.28351 0.79017 1.00000
F34 F 0.93507 0.78351 0.79017 1.00000
F35 F 0.06493 0.21649 0.79017 1.00000
F36 F 0.43507 0.71649 0.79017 1.00000
F37 F 0.93507 0.21649 0.20983 1.00000
F38 F 0.56493 0.71649 0.20983 1.00000
F39 F 0.43507 0.28351 0.20983 1.00000
F40 F 0.06493 0.78351 0.20983 1.00000
F41 F 0.50000 0.00000 0.28819 1.00000
F42 F 0.00000 0.50000 0.28819 1.00000
F43 F 0.00000 0.50000 0.71181 1.00000
F44 F 0.50000 0.00000 0.71181 1.00000
