Al2O3
Alexandria ALEXAlex-ID: agm005270195 · 空间群: P1 (#1)
基础信息
化学式
Al2O3
Alex-ID
agm005270195
元素数
2
位点数
100
空间群
P1 (#1)
晶系
triclinic
体积
1,100.37
ų
晶胞参数 a
10.3046
Å
晶胞参数 b
10.1353
Å
晶胞参数 c
10.5483
Å
α 角
92.03
°
β 角
89.04
°
γ 角
88.38
°
组成
元素组成（原子分数）
组成信息
化学式
Al2O3
Al
40.00 · 40.0%
O
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.1753
eV/atom
形成能
-3.2538
eV/atom
校正后总能量
-772.6986
eV
原始总能量
-730.5612
eV
电子结构
间接带隙
3.0754
eV
直接带隙
3.0852
eV
费米能级态密度
0.0000
总磁矩
0.1562
μB
其他信息
原型 ID
A2B3_4431_spg1
分解产物
Al2O3
计算时间
2024-10-12 15:44:09
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: agm005270195).
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 agm005270195
data_agm005270195
_cell_length_a 10.30465
_cell_length_b 10.13534
_cell_length_c 10.54834
_cell_angle_alpha 92.03239
_cell_angle_beta 89.04424
_cell_angle_gamma 88.38008
_cell_volume 1100.37428
_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
Al1 Al 0.47555 0.53971 0.23856 1.00000
Al2 Al 0.41418 0.06586 0.46813 1.00000
Al3 Al 0.54519 0.62236 0.79461 1.00000
Al4 Al 0.74320 0.87823 0.83039 1.00000
Al5 Al 0.45731 0.90777 0.70731 1.00000
Al6 Al 0.83682 0.61187 0.74861 1.00000
Al7 Al 0.36893 0.32952 0.49171 1.00000
Al8 Al 0.11488 0.96039 0.95722 1.00000
Al9 Al 0.34925 0.76058 0.93247 1.00000
Al10 Al 0.87647 0.36243 0.57831 1.00000
Al11 Al 0.83726 0.63622 0.45309 1.00000
Al12 Al 0.86524 0.23570 0.27889 1.00000
Al13 Al 0.90663 0.92437 0.18777 1.00000
Al14 Al 0.34351 0.78454 0.42466 1.00000
Al15 Al 0.04878 0.86746 0.45388 1.00000
Al16 Al 0.17627 0.22051 0.89326 1.00000
Al17 Al 0.94414 0.40138 0.92200 1.00000
Al18 Al 0.69104 0.19101 0.53324 1.00000
Al19 Al 0.66480 0.00921 0.32033 1.00000
Al20 Al 0.55279 0.27530 0.22804 1.00000
Al21 Al 0.15961 0.21165 0.18723 1.00000
Al22 Al 0.84591 0.10876 0.98462 1.00000
Al23 Al 0.61874 0.79072 0.08331 1.00000
Al24 Al 0.38590 0.97974 0.19070 1.00000
Al25 Al 0.13138 0.57963 0.49091 1.00000
Al26 Al 0.10200 0.16998 0.47902 1.00000
Al27 Al 0.75600 0.88186 0.57685 1.00000
Al28 Al 0.46814 0.37756 0.99652 1.00000
Al29 Al 0.58104 0.60656 0.49368 1.00000
Al30 Al 0.73393 0.53073 0.21712 1.00000
Al31 Al 0.20389 0.52192 0.06643 1.00000
Al32 Al 0.69740 0.34089 0.82837 1.00000
Al33 Al 0.12195 0.68201 0.80274 1.00000
Al34 Al 0.00226 0.51271 0.21423 1.00000
Al35 Al 0.16722 0.39460 0.66944 1.00000
Al36 Al 0.91366 0.69307 0.01958 1.00000
Al37 Al 0.41402 0.21841 0.77397 1.00000
Al38 Al 0.16034 0.80844 0.18200 1.00000
Al39 Al 0.54216 0.08395 0.95553 1.00000
Al40 Al 0.03175 0.98907 0.73004 1.00000
O1 O 0.04321 0.89985 0.29088 1.00000
O2 O 0.51470 0.94842 0.07633 1.00000
O3 O 0.62572 0.92892 0.69904 1.00000
O4 O 0.56516 0.46470 0.88246 1.00000
O5 O 0.33040 0.29581 0.91393 1.00000
O6 O 0.15881 0.10403 0.77182 1.00000
O7 O 0.33033 0.32217 0.66843 1.00000
O8 O 0.82037 0.46810 0.82933 1.00000
O9 O 0.88818 0.09589 0.14902 1.00000
O10 O 0.25645 0.87832 0.04038 1.00000
O11 O 0.41939 0.04219 0.82185 1.00000
O12 O 0.04321 0.19696 0.32120 1.00000
O13 O 0.86800 0.91196 0.70724 1.00000
O14 O 0.75189 0.28166 0.66889 1.00000
O15 O 0.49504 0.00203 0.32949 1.00000
O16 O 0.59681 0.66336 0.19385 1.00000
O17 O 0.68184 0.74317 0.50444 1.00000
O18 O 0.86737 0.39395 0.21081 1.00000
O19 O 0.95600 0.68158 0.84631 1.00000
O20 O 0.30291 0.12741 0.21552 1.00000
O21 O 0.86550 0.64102 0.18138 1.00000
O22 O 0.13848 0.85559 0.80426 1.00000
O23 O 0.23143 0.62827 0.92531 1.00000
O24 O 0.82800 0.27359 0.94429 1.00000
O25 O 0.39314 0.91166 0.54438 1.00000
O26 O 0.90627 0.79272 0.49082 1.00000
O27 O 0.53580 0.54477 0.63735 1.00000
O28 O 0.14871 0.63663 0.19111 1.00000
O29 O 0.12619 0.57242 0.66750 1.00000
O30 O 0.40405 0.75742 0.76726 1.00000
O31 O 0.68408 0.17713 0.27878 1.00000
O32 O 0.37442 0.49435 0.10260 1.00000
O33 O 0.45536 0.37016 0.34464 1.00000
O34 O 0.09046 0.36210 0.83391 1.00000
O35 O 0.50998 0.71302 0.96523 1.00000
O36 O 0.18113 0.74780 0.47475 1.00000
O37 O 0.60614 0.42492 0.16271 1.00000
O38 O 0.23279 0.44071 0.48966 1.00000
O39 O 0.13202 0.13412 0.03087 1.00000
O40 O 0.43981 0.63887 0.39345 1.00000
O41 O 0.01510 0.83920 0.06709 1.00000
O42 O 0.13989 0.38358 0.15815 1.00000
O43 O 0.76778 0.78976 0.98937 1.00000
O44 O 0.57127 0.22323 0.83812 1.00000
O45 O 0.99596 0.55585 0.38896 1.00000
O46 O 0.30581 0.84858 0.27381 1.00000
O47 O 0.82175 0.26897 0.44653 1.00000
O48 O 0.51469 0.19375 0.53508 1.00000
O49 O 0.00700 0.52667 0.02413 1.00000
O50 O 0.05859 0.01457 0.54924 1.00000
O51 O 0.04069 0.30186 0.58736 1.00000
O52 O 0.69738 0.70743 0.77266 1.00000
O53 O 0.70933 0.53101 0.38749 1.00000
O54 O 0.74467 0.89041 0.22556 1.00000
O55 O 0.51081 0.21929 0.07239 1.00000
O56 O 0.96300 0.01959 0.89484 1.00000
O57 O 0.86162 0.53845 0.59572 1.00000
O58 O 0.72672 0.02301 0.47864 1.00000
O59 O 0.27535 0.17065 0.46997 1.00000
O60 O 0.70634 0.02674 0.93148 1.00000
