LaV2IO9
Alexandria ALEXAlex-ID: agm003276451 · 空间群: Pbcm (#57)
基础信息
化学式
LaV2IO9
Alex-ID
agm003276451
元素数
4
位点数
52
空间群
Pbcm (#57)
晶系
orthorhombic
体积
783.61
ų
晶胞参数 a
7.1614
Å
晶胞参数 b
7.3816
Å
晶胞参数 c
14.8236
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
LaV2IO9
La
4.00 · 7.7%
V
8.00 · 15.4%
I
4.00 · 7.7%
O
36.00 · 69.2%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.3248
eV/atom
校正后总能量
-398.2420
eV
原始总能量
-359.5036
eV
电子结构
间接带隙
2.5649
eV
直接带隙
2.5948
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
ABC2D9_15_spg57
分解产物
LaV2IO9
计算时间
2022-05-20 07:06:49.112970
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: agm003276451).
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 agm003276451
data_agm003276451
_cell_length_a 7.16135
_cell_length_b 7.38159
_cell_length_c 14.82359
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 783.60753
_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 0.84700 0.75000 0.04760 1.00000
La2 La 0.15300 0.25000 0.95240 1.00000
La3 La 0.84700 0.25000 0.45240 1.00000
La4 La 0.15300 0.75000 0.54760 1.00000
V1 V 0.53084 0.00000 0.25000 1.00000
V2 V 0.46916 0.50000 0.75000 1.00000
V3 V 0.46916 0.00000 0.75000 1.00000
V4 V 0.53084 0.50000 0.25000 1.00000
V5 V 0.17977 0.75000 0.26985 1.00000
V6 V 0.82023 0.25000 0.73015 1.00000
V7 V 0.17977 0.25000 0.23015 1.00000
V8 V 0.82023 0.75000 0.76985 1.00000
I1 I 0.29563 0.75000 0.94222 1.00000
I2 I 0.70437 0.25000 0.05778 1.00000
I3 I 0.29563 0.25000 0.55778 1.00000
I4 I 0.70437 0.75000 0.44222 1.00000
O1 O 0.17393 0.92825 0.00758 1.00000
O2 O 0.82607 0.42825 0.99242 1.00000
O3 O 0.17393 0.07175 0.49242 1.00000
O4 O 0.82607 0.57175 0.50758 1.00000
O5 O 0.82607 0.07175 0.99242 1.00000
O6 O 0.17393 0.57175 0.00758 1.00000
O7 O 0.82607 0.92825 0.50758 1.00000
O8 O 0.17393 0.42825 0.49242 1.00000
O9 O 0.52324 0.75000 0.99565 1.00000
O10 O 0.47676 0.25000 0.00435 1.00000
O11 O 0.52324 0.25000 0.50435 1.00000
O12 O 0.47676 0.75000 0.49565 1.00000
O13 O 0.66431 0.95997 0.15786 1.00000
O14 O 0.33569 0.45997 0.84214 1.00000
O15 O 0.66431 0.04003 0.34214 1.00000
O16 O 0.33569 0.54003 0.65786 1.00000
O17 O 0.33569 0.04003 0.84214 1.00000
O18 O 0.66431 0.54003 0.15786 1.00000
O19 O 0.33569 0.95997 0.65786 1.00000
O20 O 0.66431 0.45997 0.34214 1.00000
O21 O 0.46462 0.75000 0.27630 1.00000
O22 O 0.53538 0.25000 0.72370 1.00000
O23 O 0.46462 0.25000 0.22370 1.00000
O24 O 0.53538 0.75000 0.77630 1.00000
O25 O 0.25762 0.00000 0.25000 1.00000
O26 O 0.74238 0.50000 0.75000 1.00000
O27 O 0.74238 0.00000 0.75000 1.00000
O28 O 0.25762 0.50000 0.25000 1.00000
O29 O 0.01079 0.75000 0.19166 1.00000
O30 O 0.98921 0.25000 0.80834 1.00000
O31 O 0.01079 0.25000 0.30834 1.00000
O32 O 0.98921 0.75000 0.69166 1.00000
O33 O 0.91904 0.75000 0.87265 1.00000
O34 O 0.08096 0.25000 0.12735 1.00000
O35 O 0.91904 0.25000 0.62735 1.00000
O36 O 0.08096 0.75000 0.37265 1.00000
