SrLi4NiO4
Alexandria ALEXAlex-ID: agm006233992 · 空间群: P2_1/c (#14)
基础信息
化学式
SrLi4NiO4
Alex-ID
agm006233992
元素数
4
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
899.33
ų
晶胞参数 a
14.5432
Å
晶胞参数 b
5.7035
Å
晶胞参数 c
11.2887
Å
α 角
73.83
°
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
SrLi4NiO4
Sr
8.00 · 10.0%
Li
32.00 · 40.0%
Ni
8.00 · 10.0%
O
32.00 · 40.0%
能量与稳定性
凸包上方能量
0.0924
eV/atom
形成能
-1.9421
eV/atom
校正后总能量
-435.0617
eV
原始总能量
-395.2764
eV
电子结构
间接带隙
2.5514
eV
直接带隙
2.5514
eV
费米能级态密度
0.0000
总磁矩
16.1036
μB
其他信息
原型 ID
ABC4D4_18_spg14
分解产物
Li2NiO2 Li2O SrO
计算时间
2024-11-03 19:02:49
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: agm006233992).
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 agm006233992
data_agm006233992
_cell_length_a 14.54318
_cell_length_b 5.70347
_cell_length_c 11.28871
_cell_angle_alpha 73.83293
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 899.33137
_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
Sr1 Sr 0.80138 0.63550 0.73709 1.00000
Sr2 Sr 0.55587 0.07468 0.33620 1.00000
Sr3 Sr 0.30138 0.36450 0.76291 1.00000
Sr4 Sr 0.05587 0.92532 0.16380 1.00000
Sr5 Sr 0.94413 0.07468 0.83620 1.00000
Sr6 Sr 0.69862 0.63550 0.23709 1.00000
Sr7 Sr 0.44413 0.92532 0.66380 1.00000
Sr8 Sr 0.19862 0.36450 0.26291 1.00000
Li1 Li 0.92846 0.92662 0.53903 1.00000
Li2 Li 0.17434 0.81606 0.61717 1.00000
Li3 Li 0.66715 0.45049 0.00544 1.00000
Li4 Li 0.60965 0.65939 0.63445 1.00000
Li5 Li 0.92343 0.38042 0.02440 1.00000
Li6 Li 0.47439 0.34378 0.07519 1.00000
Li7 Li 0.36495 0.12065 0.21092 1.00000
Li8 Li 0.10965 0.34061 0.86555 1.00000
Li9 Li 0.72478 0.87607 0.48558 1.00000
Li10 Li 0.83285 0.45049 0.50544 1.00000
Li11 Li 0.67434 0.18394 0.88283 1.00000
Li12 Li 0.22478 0.12393 0.01442 1.00000
Li13 Li 0.86495 0.87935 0.28908 1.00000
Li14 Li 0.57657 0.38042 0.52440 1.00000
Li15 Li 0.42846 0.07338 0.96097 1.00000
Li16 Li 0.02561 0.34378 0.57519 1.00000
Li17 Li 0.97439 0.65622 0.42481 1.00000
Li18 Li 0.57154 0.92662 0.03903 1.00000
Li19 Li 0.42343 0.61958 0.47560 1.00000
Li20 Li 0.13505 0.12065 0.71092 1.00000
Li21 Li 0.77522 0.87607 0.98558 1.00000
Li22 Li 0.32566 0.81606 0.11717 1.00000
Li23 Li 0.16715 0.54951 0.49456 1.00000
Li24 Li 0.27522 0.12393 0.51442 1.00000
Li25 Li 0.89035 0.65939 0.13445 1.00000
Li26 Li 0.63505 0.87935 0.78908 1.00000
Li27 Li 0.52561 0.65622 0.92481 1.00000
Li28 Li 0.07657 0.61958 0.97560 1.00000
Li29 Li 0.39035 0.34061 0.36555 1.00000
Li30 Li 0.33285 0.54951 0.99456 1.00000
Li31 Li 0.82566 0.18394 0.38283 1.00000
Li32 Li 0.07154 0.07338 0.46097 1.00000
Ni1 Ni 0.02289 0.64682 0.70387 1.00000
Ni2 Ni 0.78011 0.17826 0.13463 1.00000
Ni3 Ni 0.52289 0.35318 0.79613 1.00000
Ni4 Ni 0.28011 0.82174 0.36537 1.00000
Ni5 Ni 0.71989 0.17826 0.63463 1.00000
Ni6 Ni 0.47711 0.64682 0.20387 1.00000
Ni7 Ni 0.21989 0.82174 0.86537 1.00000
Ni8 Ni 0.97711 0.35318 0.29613 1.00000
O1 O 0.20400 0.47077 0.94694 1.00000
O2 O 0.63652 0.53227 0.82371 1.00000
O3 O 0.97987 0.47613 0.86846 1.00000
O4 O 0.42798 0.44626 0.90169 1.00000
O5 O 0.92798 0.55374 0.59831 1.00000
O6 O 0.96501 0.99996 0.36201 1.00000
O7 O 0.73631 0.01722 0.30737 1.00000
O8 O 0.47987 0.52387 0.63154 1.00000
O9 O 0.39361 0.98431 0.41640 1.00000
O10 O 0.13652 0.46773 0.67629 1.00000
O11 O 0.70400 0.52923 0.55306 1.00000
O12 O 0.18470 0.95443 0.44477 1.00000
O13 O 0.68470 0.04557 0.05523 1.00000
O14 O 0.89361 0.01569 0.08360 1.00000
O15 O 0.23631 0.98278 0.19263 1.00000
O16 O 0.46501 0.00004 0.13799 1.00000
O17 O 0.53499 0.99996 0.86201 1.00000
O18 O 0.76369 0.01722 0.80737 1.00000
O19 O 0.10639 0.98431 0.91640 1.00000
O20 O 0.31530 0.95443 0.94477 1.00000
O21 O 0.81530 0.04557 0.55523 1.00000
O22 O 0.29600 0.47077 0.44694 1.00000
O23 O 0.86348 0.53227 0.32371 1.00000
O24 O 0.60639 0.01569 0.58360 1.00000
O25 O 0.52013 0.47613 0.36846 1.00000
O26 O 0.26369 0.98278 0.69263 1.00000
O27 O 0.03499 0.00004 0.63799 1.00000
O28 O 0.07202 0.44626 0.40169 1.00000
O29 O 0.57202 0.55374 0.09831 1.00000
O30 O 0.02013 0.52387 0.13154 1.00000
O31 O 0.36348 0.46773 0.17629 1.00000
O32 O 0.79600 0.52923 0.05306 1.00000
