U6TlF25
Alexandria ALEXAlex-ID: agm005290668 · 空间群: P6_3/mmc (#194)
基础信息
化学式
U6TlF25
Alex-ID
agm005290668
元素数
3
位点数
64
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
959.95
ų
晶胞参数 a
8.1795
Å
晶胞参数 b
8.1795
Å
晶胞参数 c
16.5679
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
U6TlF25
U
12.00 · 18.8%
Tl
2.00 · 3.1%
F
50.00 · 78.1%
能量与稳定性
凸包上方能量
0.0075
eV/atom
形成能
-3.8551
eV/atom
校正后总能量
-457.9476
eV
原始总能量
-457.9476
eV
电子结构
间接带隙
0.0136
eV
直接带隙
0.0217
eV
费米能级态密度
68.5319
总磁矩
24.0000
μB
其他信息
原型 ID
AB6C25_0_spg194
分解产物
UTlF6 U4F15 UF4
计算时间
2023-03-17 08:28:01.306703
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: agm005290668).
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 agm005290668
data_agm005290668
_cell_length_a 8.17949
_cell_length_b 8.17949
_cell_length_c 16.56788
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 959.95412
_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
U1 U 0.16717 0.33434 0.11267 1.00000
U2 U 0.83283 0.66566 0.88733 1.00000
U3 U 0.66566 0.83283 0.11267 1.00000
U4 U 0.83283 0.66566 0.61267 1.00000
U5 U 0.33434 0.16717 0.88733 1.00000
U6 U 0.16717 0.33434 0.38733 1.00000
U7 U 0.16717 0.83283 0.11267 1.00000
U8 U 0.33434 0.16717 0.61267 1.00000
U9 U 0.83283 0.16717 0.88733 1.00000
U10 U 0.66566 0.83283 0.38733 1.00000
U11 U 0.83283 0.16717 0.61267 1.00000
U12 U 0.16717 0.83283 0.38733 1.00000
Tl1 Tl 0.33333 0.66667 0.75000 1.00000
Tl2 Tl 0.66667 0.33333 0.25000 1.00000
F1 F 0.00000 0.00000 0.07711 1.00000
F2 F 0.00000 0.00000 0.92289 1.00000
F3 F 0.00000 0.00000 0.57711 1.00000
F4 F 0.00000 0.00000 0.42289 1.00000
F5 F 0.14656 0.29311 0.25000 1.00000
F6 F 0.85344 0.70689 0.75000 1.00000
F7 F 0.70689 0.85344 0.25000 1.00000
F8 F 0.29311 0.14656 0.75000 1.00000
F9 F 0.14656 0.85344 0.25000 1.00000
F10 F 0.85344 0.14656 0.75000 1.00000
F11 F 0.15424 0.30847 0.64586 1.00000
F12 F 0.84576 0.69153 0.35414 1.00000
F13 F 0.69153 0.84576 0.64586 1.00000
F14 F 0.84576 0.69153 0.14586 1.00000
F15 F 0.30847 0.15424 0.35414 1.00000
F16 F 0.15424 0.30847 0.85414 1.00000
F17 F 0.15424 0.84576 0.64586 1.00000
F18 F 0.30847 0.15424 0.14586 1.00000
F19 F 0.84576 0.15424 0.35414 1.00000
F20 F 0.69153 0.84576 0.85414 1.00000
F21 F 0.84576 0.15424 0.14586 1.00000
F22 F 0.15424 0.84576 0.85414 1.00000
F23 F 0.32323 1.00000 0.00000 1.00000
F24 F 0.67677 0.00000 0.00000 1.00000
F25 F 1.00000 0.32323 0.00000 1.00000
F26 F 0.67677 0.00000 0.50000 1.00000
F27 F 0.00000 0.67677 0.00000 1.00000
F28 F 0.32323 1.00000 0.50000 1.00000
F29 F 0.67677 0.67677 0.00000 1.00000
F30 F 0.00000 0.67677 0.50000 1.00000
F31 F 0.32323 0.32323 0.00000 1.00000
F32 F 1.00000 0.32323 0.50000 1.00000
F33 F 0.32323 0.32323 0.50000 1.00000
F34 F 0.67677 0.67677 0.50000 1.00000
F35 F 0.33333 0.66667 0.05885 1.00000
F36 F 0.66667 0.33333 0.94115 1.00000
F37 F 0.66667 0.33333 0.55885 1.00000
F38 F 0.33333 0.66667 0.44115 1.00000
F39 F 0.53503 0.07006 0.66103 1.00000
F40 F 0.46497 0.92994 0.33897 1.00000
F41 F 0.92994 0.46497 0.66103 1.00000
F42 F 0.46497 0.92994 0.16103 1.00000
F43 F 0.07006 0.53503 0.33897 1.00000
F44 F 0.53503 0.07006 0.83897 1.00000
F45 F 0.53503 0.46497 0.66103 1.00000
F46 F 0.07006 0.53503 0.16103 1.00000
F47 F 0.46497 0.53503 0.33897 1.00000
F48 F 0.92994 0.46497 0.83897 1.00000
F49 F 0.46497 0.53503 0.16103 1.00000
F50 F 0.53503 0.46497 0.83897 1.00000
