Rb2U6Pt4S17
Alexandria ALEXAlex-ID: agm009643223 · 空间群: P4/mnc (#128)
基础信息
化学式
Rb2U6Pt4S17
Alex-ID
agm009643223
元素数
4
位点数
58
空间群
P4/mnc (#128)
晶系
tetragonal
体积
1,355.14
ų
晶胞参数 a
10.3191
Å
晶胞参数 b
10.3191
Å
晶胞参数 c
12.7262
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
Rb2U6Pt4S17
Rb
4.00 · 6.9%
U
12.00 · 20.7%
Pt
8.00 · 13.8%
S
34.00 · 58.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.5663
eV/atom
校正后总能量
-418.8306
eV
原始总能量
-396.2730
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
66.5341
总磁矩
24.0365
μB
其他信息
原型 ID
A2B4C6D17_0_spg128
分解产物
Rb2U6Pt4S17
计算时间
2024-11-01 12:53:58.794951
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: agm009643223).
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 agm009643223
data_agm009643223
_cell_length_a 10.31914
_cell_length_b 10.31914
_cell_length_c 12.72616
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1355.14063
_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 0.00000 0.00000 0.21258 1.00000
Rb2 Rb 0.50000 0.50000 0.71258 1.00000
Rb3 Rb 0.00000 0.00000 0.78742 1.00000
Rb4 Rb 0.50000 0.50000 0.28742 1.00000
U1 U 0.50000 0.00000 0.25000 1.00000
U2 U 0.00000 0.50000 0.75000 1.00000
U3 U 0.00000 0.50000 0.25000 1.00000
U4 U 0.50000 0.00000 0.75000 1.00000
U5 U 0.11816 0.24026 0.50000 1.00000
U6 U 0.88184 0.75974 0.50000 1.00000
U7 U 0.38184 0.74026 0.00000 1.00000
U8 U 0.61816 0.25974 0.00000 1.00000
U9 U 0.24026 0.88184 0.50000 1.00000
U10 U 0.75974 0.11816 0.50000 1.00000
U11 U 0.74026 0.61816 0.00000 1.00000
U12 U 0.25974 0.38184 0.00000 1.00000
Pt1 Pt 0.43263 0.13981 0.50000 1.00000
Pt2 Pt 0.56737 0.86019 0.50000 1.00000
Pt3 Pt 0.06737 0.63981 0.00000 1.00000
Pt4 Pt 0.93263 0.36019 0.00000 1.00000
Pt5 Pt 0.13981 0.56737 0.50000 1.00000
Pt6 Pt 0.86019 0.43263 0.50000 1.00000
Pt7 Pt 0.63981 0.93263 0.00000 1.00000
Pt8 Pt 0.36019 0.06737 0.00000 1.00000
S1 S 0.27633 0.09164 0.36779 1.00000
S2 S 0.72367 0.90836 0.36779 1.00000
S3 S 0.22367 0.59164 0.86779 1.00000
S4 S 0.77633 0.40836 0.86779 1.00000
S5 S 0.09164 0.72367 0.36779 1.00000
S6 S 0.90836 0.27633 0.36779 1.00000
S7 S 0.59164 0.77633 0.86779 1.00000
S8 S 0.40836 0.22367 0.86779 1.00000
S9 S 0.72367 0.90836 0.63221 1.00000
S10 S 0.27633 0.09164 0.63221 1.00000
S11 S 0.77633 0.40836 0.13221 1.00000
S12 S 0.22367 0.59164 0.13221 1.00000
S13 S 0.90836 0.27633 0.63221 1.00000
S14 S 0.09164 0.72367 0.63221 1.00000
S15 S 0.40836 0.22367 0.13221 1.00000
S16 S 0.59164 0.77633 0.13221 1.00000
S17 S 0.07887 0.29145 0.13164 1.00000
S18 S 0.92113 0.70855 0.13164 1.00000
S19 S 0.42113 0.79145 0.63164 1.00000
S20 S 0.57887 0.20855 0.63164 1.00000
S21 S 0.29145 0.92113 0.13164 1.00000
S22 S 0.70855 0.07887 0.13164 1.00000
S23 S 0.79145 0.57887 0.63164 1.00000
S24 S 0.20855 0.42113 0.63164 1.00000
S25 S 0.92113 0.70855 0.86836 1.00000
S26 S 0.07887 0.29145 0.86836 1.00000
S27 S 0.57887 0.20855 0.36836 1.00000
S28 S 0.42113 0.79145 0.36836 1.00000
S29 S 0.70855 0.07887 0.86836 1.00000
S30 S 0.29145 0.92113 0.86836 1.00000
S31 S 0.20855 0.42113 0.36836 1.00000
S32 S 0.79145 0.57887 0.36836 1.00000
S33 S 0.00000 0.00000 0.50000 1.00000
S34 S 0.50000 0.50000 0.00000 1.00000
