Y6Si19Pt30
Alexandria ALEXAlex-ID: agm009574271 · 空间群: P-3 (#147)
基础信息
化学式
Y6Si19Pt30
Alex-ID
agm009574271
元素数
3
位点数
55
空间群
P-3 (#147)
晶系
trigonal
体积
888.43
ų
晶胞参数 a
16.1159
Å
晶胞参数 b
16.1159
Å
晶胞参数 c
3.9499
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
Y6Si19Pt30
Y
6.00 · 10.9%
Si
19.00 · 34.5%
Pt
30.00 · 54.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.9181
eV/atom
校正后总能量
-374.9515
eV
原始总能量
-374.9514
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
16.9580
总磁矩
0.0000
μB
其他信息
原型 ID
A6B19C30_0_spg143
分解产物
Y6Si19Pt30
计算时间
2025-03-09 08:06:57
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: agm009574271).
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 agm009574271
data_agm009574271
_cell_length_a 16.11588
_cell_length_b 16.11588
_cell_length_c 3.94990
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 888.43395
_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 0.42992 0.36975 0.75759 1.00000
Y2 Y 0.63025 0.06017 0.75759 1.00000
Y3 Y 0.93983 0.57008 0.75759 1.00000
Y4 Y 0.23671 0.96353 0.25455 1.00000
Y5 Y 0.03647 0.27318 0.25455 1.00000
Y6 Y 0.72682 0.76329 0.25455 1.00000
Si1 Si 0.19495 0.40958 0.75355 1.00000
Si2 Si 0.59042 0.78537 0.75355 1.00000
Si3 Si 0.21463 0.80505 0.75355 1.00000
Si4 Si 0.47173 0.92374 0.25877 1.00000
Si5 Si 0.07626 0.54799 0.25877 1.00000
Si6 Si 0.45201 0.52827 0.25877 1.00000
Si7 Si 0.01456 0.11556 0.75450 1.00000
Si8 Si 0.88444 0.89900 0.75450 1.00000
Si9 Si 0.10100 0.98544 0.75450 1.00000
Si10 Si 0.65227 0.21781 0.25753 1.00000
Si11 Si 0.78219 0.43447 0.25753 1.00000
Si12 Si 0.56553 0.34773 0.25753 1.00000
Si13 Si 0.39362 0.10029 0.75605 1.00000
Si14 Si 0.89971 0.29333 0.75605 1.00000
Si15 Si 0.70667 0.60638 0.75605 1.00000
Si16 Si 0.27308 0.23304 0.25598 1.00000
Si17 Si 0.76696 0.04005 0.25598 1.00000
Si18 Si 0.95995 0.72692 0.25598 1.00000
Si19 Si 0.33333 0.66667 0.50562 1.00000
Pt1 Pt 0.17503 0.25210 0.75408 1.00000
Pt2 Pt 0.74790 0.92293 0.75408 1.00000
Pt3 Pt 0.07707 0.82497 0.75408 1.00000
Pt4 Pt 0.49167 0.08119 0.25820 1.00000
Pt5 Pt 0.91881 0.41048 0.25820 1.00000
Pt6 Pt 0.58952 0.50833 0.25820 1.00000
Pt7 Pt 0.25691 0.12281 0.75586 1.00000
Pt8 Pt 0.87719 0.13410 0.75586 1.00000
Pt9 Pt 0.86590 0.74309 0.75586 1.00000
Pt10 Pt 0.40969 0.21037 0.25613 1.00000
Pt11 Pt 0.78963 0.19932 0.25613 1.00000
Pt12 Pt 0.80068 0.59031 0.25613 1.00000
Pt13 Pt 0.57021 0.62668 0.75687 1.00000
Pt14 Pt 0.37332 0.94353 0.75687 1.00000
Pt15 Pt 0.05647 0.42979 0.75687 1.00000
Pt16 Pt 0.09647 0.70668 0.25550 1.00000
Pt17 Pt 0.29332 0.38979 0.25550 1.00000
Pt18 Pt 0.61021 0.90353 0.25550 1.00000
Pt19 Pt 0.35984 0.54300 0.76319 1.00000
Pt20 Pt 0.45700 0.81684 0.76319 1.00000
Pt21 Pt 0.18316 0.64016 0.76319 1.00000
Pt22 Pt 0.30684 0.79036 0.24924 1.00000
Pt23 Pt 0.20964 0.51647 0.24924 1.00000
Pt24 Pt 0.48353 0.69316 0.24924 1.00000
Pt25 Pt 0.67153 0.43813 0.75793 1.00000
Pt26 Pt 0.56187 0.23340 0.75793 1.00000
Pt27 Pt 0.76660 0.32847 0.75793 1.00000
Pt28 Pt 0.99464 0.89498 0.25421 1.00000
Pt29 Pt 0.10502 0.09967 0.25421 1.00000
Pt30 Pt 0.90033 0.00536 0.25421 1.00000
