La13Al12Si18(N13O5)3
Alexandria ALEXAlex-ID: agm005267672 · 空间群: R3m (#160)
基础信息
化学式
La13Al12Si18(N13O5)3
Alex-ID
agm005267672
元素数
5
位点数
97
空间群
R3m (#160)
晶系
trigonal
体积
1,249.88
ų
晶胞参数 a
11.7485
Å
晶胞参数 b
11.7485
Å
晶胞参数 c
11.7485
Å
α 角
109.44
°
β 角
109.44
°
γ 角
109.44
°
组成
元素组成（原子分数）
组成信息
化学式
La13Al12Si18(N13O5)3
La
13.00 · 13.4%
Al
12.00 · 12.4%
Si
18.00 · 18.6%
N
39.00 · 40.2%
O
15.00 · 15.5%
能量与稳定性
凸包上方能量
0.0351
eV/atom
形成能
-2.0672
eV/atom
校正后总能量
-791.6597
eV
原始总能量
-781.1254
eV
电子结构
间接带隙
1.9520
eV
直接带隙
1.9521
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A12B13C15D18E39_0_spg160
分解产物
LaSi3N5 AlN La3Si6N11 La4Al2O9
计算时间
2024-10-06 10:04:05
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: agm005267672).
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 agm005267672
data_agm005267672
_cell_length_a 11.74851
_cell_length_b 11.74851
_cell_length_c 11.74851
_cell_angle_alpha 109.43748
_cell_angle_beta 109.43748
_cell_angle_gamma 109.43749
_cell_volume 1249.87973
_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
La1 La 0.98944 0.41567 0.67597 1.00000
La2 La 0.98944 0.67597 0.41567 1.00000
La3 La 0.32459 0.75094 0.32459 1.00000
La4 La 0.25513 0.58623 0.58623 1.00000
La5 La 0.88762 0.88762 0.88762 1.00000
La6 La 0.41567 0.98944 0.67597 1.00000
La7 La 0.41567 0.67597 0.98944 1.00000
La8 La 0.32459 0.32459 0.75094 1.00000
La9 La 0.67597 0.41567 0.98944 1.00000
La10 La 0.67597 0.98944 0.41567 1.00000
La11 La 0.75094 0.32459 0.32459 1.00000
La12 La 0.58623 0.25513 0.58623 1.00000
La13 La 0.58623 0.58623 0.25513 1.00000
Al1 Al 0.00163 0.75563 0.15990 1.00000
Al2 Al 0.00163 0.15990 0.75563 1.00000
Al3 Al 0.24752 0.41007 0.24752 1.00000
Al4 Al 0.15990 0.75563 0.00163 1.00000
Al5 Al 0.15990 0.00163 0.75563 1.00000
Al6 Al 0.24752 0.24752 0.41007 1.00000
Al7 Al 0.58493 0.83827 0.83827 1.00000
Al8 Al 0.75563 0.00163 0.15990 1.00000
Al9 Al 0.75563 0.15990 0.00163 1.00000
Al10 Al 0.41007 0.24752 0.24752 1.00000
Al11 Al 0.83827 0.58493 0.83827 1.00000
Al12 Al 0.83827 0.83827 0.58493 1.00000
Si1 Si 0.00333 0.30520 0.30520 1.00000
Si2 Si 0.99968 0.16056 0.46112 1.00000
Si3 Si 0.99968 0.46112 0.16056 1.00000
Si4 Si 0.16056 0.46112 0.99968 1.00000
Si5 Si 0.16056 0.99968 0.46112 1.00000
Si6 Si 0.54038 0.69950 0.54038 1.00000
Si7 Si 0.30091 0.84327 0.84327 1.00000
Si8 Si 0.30520 0.00333 0.30520 1.00000
Si9 Si 0.30520 0.30520 0.00333 1.00000
Si10 Si 0.46112 0.99968 0.16056 1.00000
Si11 Si 0.46112 0.16056 0.99968 1.00000
Si12 Si 0.54038 0.54038 0.69950 1.00000
Si13 Si 0.84327 0.30091 0.84327 1.00000
Si14 Si 0.70432 0.99944 0.70432 1.00000
Si15 Si 0.70432 0.70432 0.99944 1.00000
Si16 Si 0.69950 0.54038 0.54038 1.00000
Si17 Si 0.84327 0.84327 0.30091 1.00000
Si18 Si 0.99944 0.70432 0.70432 1.00000
N1 N 0.00358 0.45468 0.30711 1.00000
N2 N 0.00358 0.30711 0.45468 1.00000
N3 N 0.15141 0.48148 0.15141 1.00000
N4 N 0.15731 0.31734 0.31734 1.00000
N5 N 0.16781 0.84071 0.16781 1.00000
N6 N 0.00303 0.85384 0.32201 1.00000
N7 N 0.00303 0.32201 0.85384 1.00000
N8 N 0.14222 0.70065 0.70065 1.00000
N9 N 0.99693 0.70828 0.85198 1.00000
N10 N 0.99693 0.85198 0.70828 1.00000
N11 N 0.30711 0.00358 0.45468 1.00000
N12 N 0.30711 0.45468 0.00358 1.00000
N13 N 0.15141 0.15141 0.48148 1.00000
N14 N 0.31734 0.15731 0.31734 1.00000
N15 N 0.53175 0.67722 0.67722 1.00000
N16 N 0.41812 0.81054 0.81054 1.00000
N17 N 0.16781 0.16781 0.84071 1.00000
N18 N 0.32201 0.85384 0.00303 1.00000
N19 N 0.32201 0.00303 0.85384 1.00000
N20 N 0.70065 0.14222 0.70065 1.00000
N21 N 0.70828 0.99693 0.85198 1.00000
N22 N 0.70828 0.85198 0.99693 1.00000
N23 N 0.45468 0.30711 0.00358 1.00000
N24 N 0.45468 0.00358 0.30711 1.00000
N25 N 0.48148 0.15141 0.15141 1.00000
N26 N 0.31734 0.31734 0.15731 1.00000
N27 N 0.55497 0.85567 0.55497 1.00000
N28 N 0.55497 0.55497 0.85567 1.00000
N29 N 0.81054 0.41812 0.81054 1.00000
N30 N 0.84071 0.16781 0.16781 1.00000
N31 N 0.85384 0.32201 0.00303 1.00000
N32 N 0.85384 0.00303 0.32201 1.00000
N33 N 0.70065 0.70065 0.14222 1.00000
N34 N 0.85198 0.99693 0.70828 1.00000
N35 N 0.85198 0.70828 0.99693 1.00000
N36 N 0.67722 0.53175 0.67722 1.00000
N37 N 0.67722 0.67722 0.53175 1.00000
N38 N 0.85567 0.55497 0.55497 1.00000
N39 N 0.81054 0.81054 0.41812 1.00000
O1 O 0.24992 0.75286 0.49683 1.00000
O2 O 0.24992 0.49683 0.75286 1.00000
O3 O 0.17766 0.98664 0.60335 1.00000
O4 O 0.17766 0.60335 0.98664 1.00000
O5 O 0.39269 0.57948 0.39269 1.00000
O6 O 0.39269 0.39269 0.57948 1.00000
O7 O 0.49683 0.75286 0.24992 1.00000
O8 O 0.49683 0.24992 0.75286 1.00000
O9 O 0.60335 0.17766 0.98664 1.00000
O10 O 0.60335 0.98664 0.17766 1.00000
O11 O 0.57948 0.39269 0.39269 1.00000
O12 O 0.75286 0.49683 0.24992 1.00000
O13 O 0.75286 0.24992 0.49683 1.00000
O14 O 0.98664 0.60335 0.17766 1.00000
O15 O 0.98664 0.17766 0.60335 1.00000
