Ho26Sn7Ru10
Alexandria ALEXAlex-ID: agm009698618 · 空间群: P4/mbm (#127)
基础信息
化学式
Ho26Sn7Ru10
Alex-ID
agm009698618
元素数
3
位点数
86
空间群
P4/mbm (#127)
晶系
tetragonal
体积
2,120.32
ų
晶胞参数 a
11.7492
Å
晶胞参数 b
11.7492
Å
晶胞参数 c
15.3599
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
Ho26Sn7Ru10
Ho
52.00 · 60.5%
Sn
14.00 · 16.3%
Ru
20.00 · 23.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.5489
eV/atom
校正后总能量
-526.8480
eV
原始总能量
-526.8481
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
53.4918
总磁矩
-0.0001
μB
其他信息
原型 ID
A7B10C26_0_spg127
分解产物
Ho26Sn7Ru10
计算时间
2025-02-04 08:05:02
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: agm009698618).
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 agm009698618
data_agm009698618
_cell_length_a 11.74915
_cell_length_b 11.74915
_cell_length_c 15.35987
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2120.31730
_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
Ho1 Ho 0.07693 0.20953 0.88326 1.00000
Ho2 Ho 0.92307 0.79047 0.88326 1.00000
Ho3 Ho 0.42307 0.70953 0.88326 1.00000
Ho4 Ho 0.57693 0.29047 0.88326 1.00000
Ho5 Ho 0.20953 0.92307 0.88326 1.00000
Ho6 Ho 0.79047 0.07693 0.88326 1.00000
Ho7 Ho 0.70953 0.57693 0.88326 1.00000
Ho8 Ho 0.29047 0.42307 0.88326 1.00000
Ho9 Ho 0.92307 0.79047 0.11674 1.00000
Ho10 Ho 0.07693 0.20953 0.11674 1.00000
Ho11 Ho 0.57693 0.29047 0.11674 1.00000
Ho12 Ho 0.42307 0.70953 0.11674 1.00000
Ho13 Ho 0.79047 0.07693 0.11674 1.00000
Ho14 Ho 0.20953 0.92307 0.11674 1.00000
Ho15 Ho 0.29047 0.42307 0.11674 1.00000
Ho16 Ho 0.70953 0.57693 0.11674 1.00000
Ho17 Ho 0.20139 0.07433 0.69226 1.00000
Ho18 Ho 0.79861 0.92567 0.69226 1.00000
Ho19 Ho 0.29861 0.57433 0.69226 1.00000
Ho20 Ho 0.70139 0.42567 0.69226 1.00000
Ho21 Ho 0.07433 0.79861 0.69226 1.00000
Ho22 Ho 0.92567 0.20139 0.69226 1.00000
Ho23 Ho 0.57433 0.70139 0.69226 1.00000
Ho24 Ho 0.42567 0.29861 0.69226 1.00000
Ho25 Ho 0.79861 0.92567 0.30774 1.00000
Ho26 Ho 0.20139 0.07433 0.30774 1.00000
Ho27 Ho 0.70139 0.42567 0.30774 1.00000
Ho28 Ho 0.29861 0.57433 0.30774 1.00000
Ho29 Ho 0.92567 0.20139 0.30774 1.00000
Ho30 Ho 0.07433 0.79861 0.30774 1.00000
Ho31 Ho 0.42567 0.29861 0.30774 1.00000
Ho32 Ho 0.57433 0.70139 0.30774 1.00000
Ho33 Ho 0.07888 0.19296 0.50000 1.00000
Ho34 Ho 0.92112 0.80704 0.50000 1.00000
Ho35 Ho 0.42112 0.69296 0.50000 1.00000
Ho36 Ho 0.57888 0.30704 0.50000 1.00000
Ho37 Ho 0.19296 0.92112 0.50000 1.00000
Ho38 Ho 0.80704 0.07888 0.50000 1.00000
Ho39 Ho 0.69296 0.57888 0.50000 1.00000
Ho40 Ho 0.30704 0.42112 0.50000 1.00000
Ho41 Ho 0.84775 0.34775 0.00000 1.00000
Ho42 Ho 0.15225 0.65225 0.00000 1.00000
Ho43 Ho 0.65225 0.84775 0.00000 1.00000
Ho44 Ho 0.34775 0.15225 0.00000 1.00000
Ho45 Ho 0.50000 0.00000 0.61489 1.00000
Ho46 Ho 0.00000 0.50000 0.61489 1.00000
Ho47 Ho 0.50000 0.00000 0.38511 1.00000
Ho48 Ho 0.00000 0.50000 0.38511 1.00000
Ho49 Ho 0.50000 0.00000 0.84417 1.00000
Ho50 Ho 0.00000 0.50000 0.84417 1.00000
Ho51 Ho 0.50000 0.00000 0.15583 1.00000
Ho52 Ho 0.00000 0.50000 0.15583 1.00000
Sn1 Sn 0.66210 0.16210 0.70263 1.00000
Sn2 Sn 0.33790 0.83790 0.70263 1.00000
Sn3 Sn 0.83790 0.66210 0.70263 1.00000
Sn4 Sn 0.16210 0.33790 0.70263 1.00000
Sn5 Sn 0.33790 0.83790 0.29737 1.00000
Sn6 Sn 0.66210 0.16210 0.29737 1.00000
Sn7 Sn 0.16210 0.33790 0.29737 1.00000
Sn8 Sn 0.83790 0.66210 0.29737 1.00000
Sn9 Sn 0.84827 0.34827 0.50000 1.00000
Sn10 Sn 0.15173 0.65173 0.50000 1.00000
Sn11 Sn 0.65173 0.84827 0.50000 1.00000
Sn12 Sn 0.34827 0.15173 0.50000 1.00000
Sn13 Sn 0.00000 0.00000 0.00000 1.00000
Sn14 Sn 0.50000 0.50000 0.00000 1.00000
Ru1 Ru 0.80961 0.30961 0.82476 1.00000
Ru2 Ru 0.19039 0.69039 0.82476 1.00000
Ru3 Ru 0.69039 0.80961 0.82476 1.00000
Ru4 Ru 0.30961 0.19039 0.82476 1.00000
Ru5 Ru 0.19039 0.69039 0.17524 1.00000
Ru6 Ru 0.80961 0.30961 0.17524 1.00000
Ru7 Ru 0.30961 0.19039 0.17524 1.00000
Ru8 Ru 0.69039 0.80961 0.17524 1.00000
Ru9 Ru 0.59732 0.09732 0.00000 1.00000
Ru10 Ru 0.40268 0.90268 0.00000 1.00000
Ru11 Ru 0.90268 0.59732 0.00000 1.00000
Ru12 Ru 0.09732 0.40268 0.00000 1.00000
Ru13 Ru 0.00000 0.00000 0.59979 1.00000
Ru14 Ru 0.50000 0.50000 0.59979 1.00000
Ru15 Ru 0.00000 0.00000 0.40021 1.00000
Ru16 Ru 0.50000 0.50000 0.40021 1.00000
Ru17 Ru 0.00000 0.00000 0.79380 1.00000
Ru18 Ru 0.50000 0.50000 0.79380 1.00000
Ru19 Ru 0.00000 0.00000 0.20620 1.00000
Ru20 Ru 0.50000 0.50000 0.20620 1.00000
