Ce6As19Ru30
Alexandria ALEXAlex-ID: agm009596453 · 空间群: P-3 (#147)
基础信息
化学式
Ce6As19Ru30
Alex-ID
agm009596453
元素数
3
位点数
55
空间群
P-3 (#147)
晶系
trigonal
体积
888.52
ų
晶胞参数 a
16.1039
Å
晶胞参数 b
16.1039
Å
晶胞参数 c
3.9561
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
Ce6As19Ru30
Ce
6.00 · 10.9%
As
19.00 · 34.5%
Ru
30.00 · 54.5%
能量与稳定性
凸包上方能量
0.0137
eV/atom
形成能
-0.4986
eV/atom
校正后总能量
-429.6409
eV
原始总能量
-429.6409
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
43.7210
总磁矩
-0.0002
μB
其他信息
原型 ID
A6B19C30_0_spg143
分解产物
Ce(As2Ru3)2 Ce4As6Ru7 Ru
计算时间
2024-09-25 15:36:23.636354
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: agm009596453).
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 agm009596453
data_agm009596453
_cell_length_a 16.10392
_cell_length_b 16.10392
_cell_length_c 3.95614
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 888.51574
_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
Ce1 Ce 0.09823 0.70657 0.25052 1.00000
Ce2 Ce 0.60834 0.90177 0.25052 1.00000
Ce3 Ce 0.29343 0.39166 0.25052 1.00000
Ce4 Ce 0.90177 0.29343 0.74948 1.00000
Ce5 Ce 0.39166 0.09823 0.74948 1.00000
Ce6 Ce 0.70657 0.60834 0.74948 1.00000
As1 As 0.37242 0.93802 0.24954 1.00000
As2 As 0.56559 0.62758 0.24954 1.00000
As3 As 0.06198 0.43441 0.24954 1.00000
As4 As 0.62758 0.06198 0.75046 1.00000
As5 As 0.43441 0.37242 0.75046 1.00000
As6 As 0.93802 0.56559 0.75046 1.00000
As7 As 0.76654 0.31781 0.25029 1.00000
As8 As 0.55128 0.23346 0.25029 1.00000
As9 As 0.68219 0.44872 0.25029 1.00000
As10 As 0.23346 0.68219 0.74971 1.00000
As11 As 0.44872 0.76654 0.74971 1.00000
As12 As 0.31781 0.55128 0.74971 1.00000
As13 As 0.25572 0.12224 0.24974 1.00000
As14 As 0.86652 0.74428 0.24974 1.00000
As15 As 0.87776 0.13348 0.24974 1.00000
As16 As 0.74428 0.87776 0.75026 1.00000
As17 As 0.13348 0.25572 0.75026 1.00000
As18 As 0.12224 0.86652 0.75026 1.00000
As19 As 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.23167 0.95778 0.24742 1.00000
Ru2 Ru 0.72612 0.76833 0.24742 1.00000
Ru3 Ru 0.04222 0.27388 0.24742 1.00000
Ru4 Ru 0.76833 0.04222 0.75258 1.00000
Ru5 Ru 0.27388 0.23167 0.75258 1.00000
Ru6 Ru 0.95778 0.72612 0.75258 1.00000
Ru7 Ru 0.22575 0.57458 0.24971 1.00000
Ru8 Ru 0.34882 0.77425 0.24971 1.00000
Ru9 Ru 0.42542 0.65118 0.24971 1.00000
Ru10 Ru 0.77425 0.42542 0.75029 1.00000
Ru11 Ru 0.65118 0.22575 0.75029 1.00000
Ru12 Ru 0.57458 0.34882 0.75029 1.00000
Ru13 Ru 0.92472 0.46184 0.25030 1.00000
Ru14 Ru 0.53712 0.07528 0.25030 1.00000
Ru15 Ru 0.53816 0.46288 0.25030 1.00000
Ru16 Ru 0.07528 0.53816 0.74970 1.00000
Ru17 Ru 0.46288 0.92472 0.74970 1.00000
Ru18 Ru 0.46184 0.53712 0.74970 1.00000
Ru19 Ru 0.03170 0.88010 0.25121 1.00000
Ru20 Ru 0.84841 0.96830 0.25121 1.00000
Ru21 Ru 0.11990 0.15159 0.25121 1.00000
Ru22 Ru 0.96830 0.11990 0.74879 1.00000
Ru23 Ru 0.15159 0.03170 0.74879 1.00000
Ru24 Ru 0.88010 0.84841 0.74879 1.00000
Ru25 Ru 0.41666 0.26348 0.25064 1.00000
Ru26 Ru 0.84682 0.58334 0.25064 1.00000
Ru27 Ru 0.73652 0.15318 0.25064 1.00000
Ru28 Ru 0.58334 0.73652 0.74936 1.00000
Ru29 Ru 0.15318 0.41666 0.74936 1.00000
Ru30 Ru 0.26348 0.84682 0.74936 1.00000
