RbMn3Tl2F12
Alexandria ALEXAlex-ID: agm078161817 · 空间群: P-3 (#147)
基础信息
化学式
RbMn3Tl2F12
Alex-ID
agm078161817
元素数
4
位点数
54
空间群
P-3 (#147)
晶系
trigonal
体积
936.81
ų
晶胞参数 a
7.7585
Å
晶胞参数 b
7.7585
Å
晶胞参数 c
17.9708
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
RbMn3Tl2F12
Rb
3.00 · 5.6%
Mn
9.00 · 16.7%
Tl
6.00 · 11.1%
F
36.00 · 66.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.7229
eV/atom
校正后总能量
-297.8007
eV
原始总能量
-282.6730
eV
电子结构
间接带隙
1.8183
eV
直接带隙
1.8417
eV
费米能级态密度
0.0000
总磁矩
36.0000
μB
其他信息
原型 ID
AB2C3D12_603_spg152
分解产物
RbMnF4 MnTlF4
计算时间
2025-01-09 08:12:45
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: agm078161817).
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 agm078161817
data_agm078161817
_cell_length_a 7.75850
_cell_length_b 7.75850
_cell_length_c 17.97076
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 936.81299
_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 0.66667 0.33333 0.83324 1.00000
Rb2 Rb 0.33333 0.66667 0.16676 1.00000
Rb3 Rb 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.66664 0.83419 0.33346 1.00000
Mn2 Mn 0.16581 0.83245 0.33346 1.00000
Mn3 Mn 0.16755 0.33336 0.33346 1.00000
Mn4 Mn 0.33336 0.16581 0.66654 1.00000
Mn5 Mn 0.83419 0.16755 0.66654 1.00000
Mn6 Mn 0.83245 0.66664 0.66654 1.00000
Mn7 Mn 0.00000 0.50000 0.00000 1.00000
Mn8 Mn 0.50000 0.50000 0.00000 1.00000
Mn9 Mn 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.66667 0.33333 0.20587 1.00000
Tl2 Tl 0.66667 0.33333 0.46064 1.00000
Tl3 Tl 0.33333 0.66667 0.53936 1.00000
Tl4 Tl 0.33333 0.66667 0.79413 1.00000
Tl5 Tl 0.00000 0.00000 0.87247 1.00000
Tl6 Tl 0.00000 0.00000 0.12753 1.00000
F1 F 0.80937 0.22743 0.98018 1.00000
F2 F 0.56011 0.47572 0.68658 1.00000
F3 F 0.77257 0.58194 0.98018 1.00000
F4 F 0.52428 0.08438 0.68658 1.00000
F5 F 0.41806 0.19063 0.98018 1.00000
F6 F 0.91562 0.43989 0.68658 1.00000
F7 F 0.43989 0.52428 0.31342 1.00000
F8 F 0.19063 0.77257 0.01982 1.00000
F9 F 0.47572 0.91562 0.31342 1.00000
F10 F 0.22743 0.41806 0.01982 1.00000
F11 F 0.08438 0.56011 0.31342 1.00000
F12 F 0.58194 0.80937 0.01982 1.00000
F13 F 0.10511 0.85665 0.64650 1.00000
F14 F 0.89489 0.14335 0.35350 1.00000
F15 F 0.14335 0.24846 0.64650 1.00000
F16 F 0.85665 0.75154 0.35350 1.00000
F17 F 0.75154 0.89489 0.64650 1.00000
F18 F 0.24846 0.10511 0.35350 1.00000
F19 F 0.61024 0.81740 0.43530 1.00000
F20 F 0.72328 0.85228 0.23161 1.00000
F21 F 0.18260 0.79284 0.43530 1.00000
F22 F 0.14772 0.87100 0.23161 1.00000
F23 F 0.20716 0.38976 0.43530 1.00000
F24 F 0.12900 0.27672 0.23161 1.00000
F25 F 0.27672 0.14772 0.76839 1.00000
F26 F 0.38976 0.18260 0.56470 1.00000
F27 F 0.85228 0.12900 0.76839 1.00000
F28 F 0.81740 0.20716 0.56470 1.00000
F29 F 0.87100 0.72328 0.76839 1.00000
F30 F 0.79284 0.61024 0.56470 1.00000
F31 F 0.94381 0.46176 0.10190 1.00000
F32 F 0.05619 0.53824 0.89810 1.00000
F33 F 0.53824 0.48205 0.10190 1.00000
F34 F 0.46176 0.51795 0.89810 1.00000
F35 F 0.51795 0.05619 0.10190 1.00000
F36 F 0.48205 0.94381 0.89810 1.00000
