Y4Al2O9
Alexandria ALEXAlex-ID: agm005265151 · 空间群: P2_1/c (#14)
基础信息
化学式
Y4Al2O9
Alex-ID
agm005265151
元素数
3
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
833.08
ų
晶胞参数 a
10.5212
Å
晶胞参数 b
7.4116
Å
晶胞参数 c
11.2550
Å
α 角
71.66
°
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
Y4Al2O9
Y
16.00 · 26.7%
Al
8.00 · 13.3%
O
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0143
eV/atom
形成能
-3.8055
eV/atom
校正后总能量
-540.1968
eV
原始总能量
-514.9144
eV
电子结构
间接带隙
4.3766
eV
直接带隙
4.4576
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B4C9_9_spg14
分解产物
Y3Al5O12 Y2O3
计算时间
2024-10-08 04:49:47
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: agm005265151).
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 agm005265151
data_agm005265151
_cell_length_a 10.52123
_cell_length_b 7.41156
_cell_length_c 11.25496
_cell_angle_alpha 71.66245
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 833.08109
_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 0.40473 0.77558 0.69631 1.00000
Y2 Y 0.61784 0.41475 0.91257 1.00000
Y3 Y 0.63157 0.90831 0.94110 1.00000
Y4 Y 0.88216 0.41475 0.41257 1.00000
Y5 Y 0.09527 0.77558 0.19631 1.00000
Y6 Y 0.90473 0.22442 0.80369 1.00000
Y7 Y 0.38939 0.26808 0.71313 1.00000
Y8 Y 0.11061 0.26808 0.21313 1.00000
Y9 Y 0.88939 0.73192 0.78687 1.00000
Y10 Y 0.86843 0.90831 0.44110 1.00000
Y11 Y 0.61061 0.73192 0.28687 1.00000
Y12 Y 0.13157 0.09169 0.55890 1.00000
Y13 Y 0.11784 0.58525 0.58743 1.00000
Y14 Y 0.38216 0.58525 0.08743 1.00000
Y15 Y 0.59527 0.22442 0.30369 1.00000
Y16 Y 0.36843 0.09169 0.05890 1.00000
Al1 Al 0.67947 0.58922 0.61573 1.00000
Al2 Al 0.17947 0.41078 0.88427 1.00000
Al3 Al 0.32053 0.41078 0.38427 1.00000
Al4 Al 0.82546 0.04386 0.12444 1.00000
Al5 Al 0.32546 0.95614 0.37556 1.00000
Al6 Al 0.17454 0.95614 0.87556 1.00000
Al7 Al 0.67454 0.04386 0.62444 1.00000
Al8 Al 0.82053 0.58922 0.11573 1.00000
O1 O 0.72974 0.46709 0.24776 1.00000
O2 O 0.74245 0.02327 0.26603 1.00000
O3 O 0.75755 0.02327 0.76603 1.00000
O4 O 0.97639 0.52796 0.16953 1.00000
O5 O 0.22974 0.53291 0.25224 1.00000
O6 O 0.23527 0.82096 0.02174 1.00000
O7 O 0.47639 0.47204 0.33047 1.00000
O8 O 0.27490 0.18106 0.38319 1.00000
O9 O 0.01039 0.93543 0.85684 1.00000
O10 O 0.25755 0.97673 0.73397 1.00000
O11 O 0.52361 0.52796 0.66953 1.00000
O12 O 0.48961 0.93543 0.35684 1.00000
O13 O 0.26473 0.82096 0.52174 1.00000
O14 O 0.72510 0.81894 0.61681 1.00000
O15 O 0.51039 0.06457 0.64316 1.00000
O16 O 0.50110 0.16729 0.89124 1.00000
O17 O 0.99890 0.16729 0.39124 1.00000
O18 O 0.73537 0.61308 0.46349 1.00000
O19 O 0.98961 0.06457 0.14316 1.00000
O20 O 0.77026 0.46709 0.74776 1.00000
O21 O 0.02361 0.47204 0.83047 1.00000
O22 O 0.27026 0.53291 0.75224 1.00000
O23 O 0.24245 0.97673 0.23397 1.00000
O24 O 0.00339 0.68840 0.39397 1.00000
O25 O 0.00110 0.83271 0.60876 1.00000
O26 O 0.99661 0.31160 0.60603 1.00000
O27 O 0.76463 0.61308 0.96349 1.00000
O28 O 0.49890 0.83271 0.10876 1.00000
O29 O 0.77490 0.81894 0.11681 1.00000
O30 O 0.73527 0.17904 0.47826 1.00000
O31 O 0.22510 0.18106 0.88319 1.00000
O32 O 0.49661 0.68840 0.89397 1.00000
O33 O 0.26463 0.38692 0.53651 1.00000
O34 O 0.76473 0.17904 0.97826 1.00000
O35 O 0.50339 0.31160 0.10603 1.00000
O36 O 0.23537 0.38692 0.03651 1.00000
