Li5GaO4
Alexandria ALEXAlex-ID: agm005272154 · 空间群: Pbca (#61)
基础信息
化学式
Li5GaO4
Alex-ID
agm005272154
元素数
3
位点数
80
空间群
Pbca (#61)
晶系
orthorhombic
体积
800.19
ų
晶胞参数 a
9.1121
Å
晶胞参数 b
9.1130
Å
晶胞参数 c
9.6362
Å
α 角
90.00
°
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
Li5GaO4
Li
40.00 · 50.0%
Ga
8.00 · 10.0%
O
32.00 · 40.0%
能量与稳定性
凸包上方能量
0.0327
eV/atom
形成能
-2.1820
eV/atom
校正后总能量
-434.0098
eV
原始总能量
-411.5366
eV
电子结构
间接带隙
3.7332
eV
直接带隙
3.7332
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB
其他信息
原型 ID
AB4C5_1_spg61
分解产物
Li5GaO4
计算时间
2023-02-24 11:07:48.322277
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: agm005272154).
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 agm005272154
data_agm005272154
_cell_length_a 9.11214
_cell_length_b 9.11305
_cell_length_c 9.63624
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 800.18712
_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
Li1 Li 0.39455 0.17043 0.13057 1.00000
Li2 Li 0.89455 0.17043 0.36943 1.00000
Li3 Li 0.10357 0.11408 0.87163 1.00000
Li4 Li 0.60357 0.11408 0.62837 1.00000
Li5 Li 0.37349 0.14813 0.86760 1.00000
Li6 Li 0.87349 0.14813 0.63240 1.00000
Li7 Li 0.16910 0.12007 0.39869 1.00000
Li8 Li 0.66910 0.12007 0.10131 1.00000
Li9 Li 0.14230 0.09368 0.63290 1.00000
Li10 Li 0.64230 0.09368 0.86710 1.00000
Li11 Li 0.14230 0.40632 0.13290 1.00000
Li12 Li 0.64230 0.40632 0.36710 1.00000
Li13 Li 0.16910 0.37993 0.89869 1.00000
Li14 Li 0.66910 0.37993 0.60131 1.00000
Li15 Li 0.37349 0.35187 0.36760 1.00000
Li16 Li 0.87349 0.35187 0.13240 1.00000
Li17 Li 0.10357 0.38592 0.37163 1.00000
Li18 Li 0.60357 0.38592 0.12837 1.00000
Li19 Li 0.39455 0.32957 0.63057 1.00000
Li20 Li 0.89455 0.32957 0.86943 1.00000
Li21 Li 0.10545 0.67043 0.13057 1.00000
Li22 Li 0.60545 0.67043 0.36943 1.00000
Li23 Li 0.89643 0.61408 0.62837 1.00000
Li24 Li 0.39643 0.61408 0.87163 1.00000
Li25 Li 0.62651 0.64813 0.63240 1.00000
Li26 Li 0.12651 0.64813 0.86760 1.00000
Li27 Li 0.33090 0.62007 0.39869 1.00000
Li28 Li 0.83090 0.62007 0.10131 1.00000
Li29 Li 0.35770 0.59368 0.63290 1.00000
Li30 Li 0.85770 0.59368 0.86710 1.00000
Li31 Li 0.35770 0.90632 0.13290 1.00000
Li32 Li 0.85770 0.90632 0.36710 1.00000
Li33 Li 0.83090 0.87993 0.60131 1.00000
Li34 Li 0.33090 0.87993 0.89869 1.00000
Li35 Li 0.62651 0.85187 0.13240 1.00000
Li36 Li 0.12651 0.85187 0.36760 1.00000
Li37 Li 0.89643 0.88592 0.12837 1.00000
Li38 Li 0.39643 0.88592 0.37163 1.00000
Li39 Li 0.10545 0.82957 0.63057 1.00000
Li40 Li 0.60545 0.82957 0.86943 1.00000
Ga1 Ga 0.11583 0.12470 0.13414 1.00000
Ga2 Ga 0.61583 0.12470 0.36586 1.00000
Ga3 Ga 0.11583 0.37530 0.63414 1.00000
Ga4 Ga 0.61583 0.37530 0.86586 1.00000
Ga5 Ga 0.38417 0.62470 0.13414 1.00000
Ga6 Ga 0.88417 0.62470 0.36586 1.00000
Ga7 Ga 0.38417 0.87530 0.63414 1.00000
Ga8 Ga 0.88417 0.87530 0.86586 1.00000
O1 O 0.01155 0.01100 0.26062 1.00000
O2 O 0.51155 0.01100 0.23938 1.00000
O3 O 0.25241 0.03744 0.01254 1.00000
O4 O 0.75241 0.03744 0.48746 1.00000
O5 O 0.22908 0.25247 0.25012 1.00000
O6 O 0.72908 0.25247 0.24988 1.00000
O7 O 0.52608 0.24026 0.98606 1.00000
O8 O 0.02608 0.24026 0.51394 1.00000
O9 O 0.02608 0.25974 0.01394 1.00000
O10 O 0.52608 0.25974 0.48606 1.00000
O11 O 0.22908 0.24753 0.75012 1.00000
O12 O 0.72908 0.24753 0.74988 1.00000
O13 O 0.25241 0.46256 0.51254 1.00000
O14 O 0.75241 0.46256 0.98746 1.00000
O15 O 0.01155 0.48900 0.76062 1.00000
O16 O 0.51155 0.48900 0.73938 1.00000
O17 O 0.48845 0.51100 0.26062 1.00000
O18 O 0.98845 0.51100 0.23938 1.00000
O19 O 0.24759 0.53744 0.01254 1.00000
O20 O 0.74759 0.53744 0.48746 1.00000
O21 O 0.27092 0.75247 0.25012 1.00000
O22 O 0.77092 0.75247 0.24988 1.00000
O23 O 0.47392 0.74026 0.51394 1.00000
O24 O 0.97392 0.74026 0.98606 1.00000
O25 O 0.97392 0.75974 0.48606 1.00000
O26 O 0.47392 0.75974 0.01394 1.00000
O27 O 0.27092 0.74753 0.75012 1.00000
O28 O 0.77092 0.74753 0.74988 1.00000
O29 O 0.24759 0.96256 0.51254 1.00000
O30 O 0.74759 0.96256 0.98746 1.00000
O31 O 0.48845 0.98900 0.76062 1.00000
O32 O 0.98845 0.98900 0.73938 1.00000
