Y4RuBr5
Alexandria ALEXAlex-ID: agm005265583 · 空间群: P4_2/nnm (#134)
基础信息
化学式
Y4RuBr5
Alex-ID
agm005265583
元素数
3
位点数
80
空间群
P4_2/nnm (#134)
晶系
tetragonal
体积
2,444.46
ų
晶胞参数 a
11.8961
Å
晶胞参数 b
11.8961
Å
晶胞参数 c
17.2734
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
Y4RuBr5
Y
32.00 · 40.0%
Ru
8.00 · 10.0%
Br
40.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.4010
eV/atom
校正后总能量
-460.0209
eV
原始总能量
-460.0209
eV
电子结构
间接带隙
0.3001
eV
直接带隙
0.3627
eV
费米能级态密度
3.8361
总磁矩
0.0000
μB
其他信息
原型 ID
AB4C5_47_spg134
分解产物
Y4RuBr5
计算时间
2023-03-17 06:08:41.467352
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: agm005265583).
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 agm005265583
data_agm005265583
_cell_length_a 11.89606
_cell_length_b 11.89606
_cell_length_c 17.27336
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2444.46285
_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
Y1 Y 0.11332 0.88668 0.27261 1.00000
Y2 Y 0.61332 0.61332 0.77261 1.00000
Y3 Y 0.38668 0.38668 0.77261 1.00000
Y4 Y 0.88668 0.11332 0.27261 1.00000
Y5 Y 0.38668 0.61332 0.22739 1.00000
Y6 Y 0.88668 0.88668 0.72739 1.00000
Y7 Y 0.11332 0.11332 0.72739 1.00000
Y8 Y 0.61332 0.38668 0.22739 1.00000
Y9 Y 0.13040 0.86960 0.59249 1.00000
Y10 Y 0.63040 0.63040 0.09249 1.00000
Y11 Y 0.36960 0.36960 0.09249 1.00000
Y12 Y 0.86960 0.13040 0.59249 1.00000
Y13 Y 0.36960 0.63040 0.90751 1.00000
Y14 Y 0.86960 0.86960 0.40751 1.00000
Y15 Y 0.13040 0.13040 0.40751 1.00000
Y16 Y 0.63040 0.36960 0.90751 1.00000
Y17 Y 0.32867 0.88361 0.42327 1.00000
Y18 Y 0.82867 0.61639 0.92327 1.00000
Y19 Y 0.17133 0.38361 0.92327 1.00000
Y20 Y 0.67133 0.11639 0.42327 1.00000
Y21 Y 0.17133 0.61639 0.07673 1.00000
Y22 Y 0.67133 0.88361 0.57673 1.00000
Y23 Y 0.32867 0.11639 0.57673 1.00000
Y24 Y 0.82867 0.38361 0.07673 1.00000
Y25 Y 0.88361 0.32867 0.42327 1.00000
Y26 Y 0.61639 0.82867 0.92327 1.00000
Y27 Y 0.38361 0.17133 0.92327 1.00000
Y28 Y 0.11639 0.67133 0.42327 1.00000
Y29 Y 0.61639 0.17133 0.07673 1.00000
Y30 Y 0.88361 0.67133 0.57673 1.00000
Y31 Y 0.11639 0.32867 0.57673 1.00000
Y32 Y 0.38361 0.82867 0.07673 1.00000
Ru1 Ru 0.10317 0.89683 0.42946 1.00000
Ru2 Ru 0.60317 0.60317 0.92946 1.00000
Ru3 Ru 0.39683 0.39683 0.92946 1.00000
Ru4 Ru 0.89683 0.10317 0.42946 1.00000
Ru5 Ru 0.39683 0.60317 0.07054 1.00000
Ru6 Ru 0.89683 0.89683 0.57054 1.00000
Ru7 Ru 0.10317 0.10317 0.57054 1.00000
Ru8 Ru 0.60317 0.39683 0.07054 1.00000
Br1 Br 0.60054 0.87727 0.41254 1.00000
Br2 Br 0.10054 0.62273 0.91254 1.00000
Br3 Br 0.89946 0.37727 0.91254 1.00000
Br4 Br 0.39946 0.12273 0.41254 1.00000
Br5 Br 0.89946 0.62273 0.08746 1.00000
Br6 Br 0.39946 0.87727 0.58746 1.00000
Br7 Br 0.60054 0.12273 0.58746 1.00000
Br8 Br 0.10054 0.37727 0.08746 1.00000
Br9 Br 0.87727 0.60054 0.41254 1.00000
Br10 Br 0.62273 0.10054 0.91254 1.00000
Br11 Br 0.37727 0.89946 0.91254 1.00000
Br12 Br 0.12273 0.39946 0.41254 1.00000
Br13 Br 0.62273 0.89946 0.08746 1.00000
Br14 Br 0.87727 0.39946 0.58746 1.00000
Br15 Br 0.12273 0.60054 0.58746 1.00000
Br16 Br 0.37727 0.10054 0.08746 1.00000
Br17 Br 0.35824 0.64176 0.40978 1.00000
Br18 Br 0.85824 0.85824 0.90978 1.00000
Br19 Br 0.14176 0.14176 0.90978 1.00000
Br20 Br 0.64176 0.35824 0.40978 1.00000
Br21 Br 0.14176 0.85824 0.09022 1.00000
Br22 Br 0.64176 0.64176 0.59022 1.00000
Br23 Br 0.35824 0.35824 0.59022 1.00000
Br24 Br 0.85824 0.14176 0.09022 1.00000
Br25 Br 0.37522 0.62478 0.73052 1.00000
Br26 Br 0.87522 0.87522 0.23052 1.00000
Br27 Br 0.12478 0.12478 0.23052 1.00000
Br28 Br 0.62478 0.37522 0.73052 1.00000
Br29 Br 0.12478 0.87522 0.76948 1.00000
Br30 Br 0.62478 0.62478 0.26948 1.00000
Br31 Br 0.37522 0.37522 0.26948 1.00000
Br32 Br 0.87522 0.12478 0.76948 1.00000
Br33 Br 0.36676 0.86676 0.25000 1.00000
Br34 Br 0.86676 0.63324 0.75000 1.00000
Br35 Br 0.13324 0.36676 0.75000 1.00000
Br36 Br 0.63324 0.13324 0.25000 1.00000
Br37 Br 0.13324 0.63324 0.25000 1.00000
Br38 Br 0.63324 0.86676 0.75000 1.00000
Br39 Br 0.36676 0.13324 0.75000 1.00000
Br40 Br 0.86676 0.36676 0.25000 1.00000
