YbV4O8
Alexandria ALEXAlex-ID: agm005282984 · 空间群: P2_1/c (#14)
基础信息
化学式
YbV4O8
Alex-ID
agm005282984
元素数
3
位点数
52
空间群
P2_1/c (#14)
晶系
monoclinic
体积
591.45
ų
晶胞参数 a
5.9069
Å
晶胞参数 b
9.2581
Å
晶胞参数 c
10.8157
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.53
°
组成
元素组成（原子分数）
组成信息
化学式
YbV4O8
Yb
4.00 · 7.7%
V
16.00 · 30.8%
O
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0337
eV/atom
形成能
-2.6948
eV/atom
校正后总能量
-450.7947
eV
原始总能量
-401.4094
eV
电子结构
间接带隙
0.0410
eV
直接带隙
0.0510
eV
费米能级态密度
92.2708
总磁矩
23.8664
μB
其他信息
原型 ID
AB4C8_29_spg62
分解产物
YbVO3 V3O5
计算时间
2024-10-09 17:14:24
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: agm005282984).
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 agm005282984
data_agm005282984
_cell_length_a 5.90689
_cell_length_b 9.25814
_cell_length_c 10.81569
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.53284
_cell_volume 591.45008
_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
Yb1 Yb 0.63233 0.25732 0.84593 1.00000
Yb2 Yb 0.86767 0.24268 0.34593 1.00000
Yb3 Yb 0.36767 0.74268 0.15407 1.00000
Yb4 Yb 0.13233 0.75732 0.65407 1.00000
V1 V 0.12568 0.92066 0.39237 1.00000
V2 V 0.37432 0.57934 0.89237 1.00000
V3 V 0.87432 0.07934 0.60763 1.00000
V4 V 0.62568 0.42066 0.10763 1.00000
V5 V 0.13139 0.95184 0.88786 1.00000
V6 V 0.36861 0.54816 0.38786 1.00000
V7 V 0.86861 0.04816 0.11214 1.00000
V8 V 0.63139 0.45184 0.61214 1.00000
V9 V 0.62171 0.91037 0.40155 1.00000
V10 V 0.87829 0.58963 0.90155 1.00000
V11 V 0.12550 0.42566 0.61886 1.00000
V12 V 0.12171 0.41037 0.09845 1.00000
V13 V 0.62550 0.92566 0.88114 1.00000
V14 V 0.87450 0.57434 0.38114 1.00000
V15 V 0.37450 0.07434 0.11887 1.00000
V16 V 0.37829 0.08963 0.59845 1.00000
O1 O 0.12322 0.92217 0.07194 1.00000
O2 O 0.37678 0.57783 0.57194 1.00000
O3 O 0.87678 0.07783 0.92806 1.00000
O4 O 0.62322 0.42217 0.42806 1.00000
O5 O 0.14591 0.01660 0.71283 1.00000
O6 O 0.35409 0.48340 0.21283 1.00000
O7 O 0.85409 0.98340 0.28717 1.00000
O8 O 0.64591 0.51660 0.78717 1.00000
O9 O 0.12054 0.61186 0.02019 1.00000
O10 O 0.37945 0.88814 0.52019 1.00000
O11 O 0.87945 0.38814 0.97981 1.00000
O12 O 0.62054 0.11186 0.47981 1.00000
O13 O 0.13675 0.70693 0.34815 1.00000
O14 O 0.36325 0.79307 0.84815 1.00000
O15 O 0.86325 0.29307 0.65185 1.00000
O16 O 0.63675 0.20693 0.15185 1.00000
O17 O 0.62460 0.92069 0.07031 1.00000
O18 O 0.87540 0.57931 0.57031 1.00000
O19 O 0.37540 0.07931 0.92969 1.00000
O20 O 0.12460 0.42069 0.42969 1.00000
O21 O 0.09890 0.20148 0.15284 1.00000
O22 O 0.40110 0.29852 0.65284 1.00000
O23 O 0.90110 0.79852 0.84716 1.00000
O24 O 0.59890 0.70148 0.34716 1.00000
O25 O 0.12257 0.11785 0.47892 1.00000
O26 O 0.37743 0.38215 0.97893 1.00000
O27 O 0.62183 0.03757 0.72299 1.00000
O28 O 0.62257 0.61785 0.02107 1.00000
O29 O 0.12183 0.53757 0.77701 1.00000
O30 O 0.37817 0.96243 0.27701 1.00000
O31 O 0.87817 0.46243 0.22299 1.00000
O32 O 0.87743 0.88215 0.52107 1.00000
