U2O5
Alexandria ALEXAlex-ID: agm005259658 · 空间群: Pbam (#55)
基础信息
化学式
U2O5
Alex-ID
agm005259658
元素数
2
位点数
56
空间群
Pbam (#55)
晶系
orthorhombic
体积
898.43
ų
晶胞参数 a
4.1680
Å
晶胞参数 b
6.9263
Å
晶胞参数 c
31.1210
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
U2O5
U
16.00 · 28.6%
O
40.00 · 71.4%
能量与稳定性
凸包上方能量
0.0277
eV/atom
形成能
-3.6958
eV/atom
校正后总能量
-585.9042
eV
原始总能量
-557.8126
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
48.2975
总磁矩
16.0220
μB
其他信息
原型 ID
A2B5_683_spg55
分解产物
U2O5
计算时间
2024-10-10 18:22:04
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: agm005259658).
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 agm005259658
data_agm005259658
_cell_length_a 4.16800
_cell_length_b 6.92630
_cell_length_c 31.12101
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 898.42828
_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
U1 U 0.00000 0.75515 0.84150 1.00000
U2 U 0.00000 0.25515 0.65850 1.00000
U3 U 0.00000 0.79224 0.21314 1.00000
U4 U 0.00000 0.24485 0.15850 1.00000
U5 U 0.00000 0.70776 0.71314 1.00000
U6 U 0.00000 0.75684 0.97425 1.00000
U7 U 0.00000 0.29224 0.28686 1.00000
U8 U 0.00000 0.79114 0.59433 1.00000
U9 U 0.00000 0.29114 0.90567 1.00000
U10 U 0.00000 0.20776 0.78686 1.00000
U11 U 0.00000 0.74485 0.34150 1.00000
U12 U 0.00000 0.25684 0.52575 1.00000
U13 U 0.00000 0.24316 0.02575 1.00000
U14 U 0.00000 0.74316 0.47425 1.00000
U15 U 0.00000 0.70886 0.09433 1.00000
U16 U 0.00000 0.20886 0.40567 1.00000
O1 O 0.00000 0.42795 0.96528 1.00000
O2 O 0.50000 0.25681 0.52536 1.00000
O3 O 0.00000 0.07205 0.46528 1.00000
O4 O 0.00000 0.05360 0.33054 1.00000
O5 O 0.50000 0.24319 0.02536 1.00000
O6 O 0.00000 0.06005 0.95703 1.00000
O7 O 0.50000 0.70760 0.09634 1.00000
O8 O 0.50000 0.20434 0.78505 1.00000
O9 O 0.50000 0.79240 0.59634 1.00000
O10 O 0.00000 0.62260 0.27382 1.00000
O11 O 0.50000 0.79566 0.21495 1.00000
O12 O 0.00000 0.55360 0.16946 1.00000
O13 O 0.00000 0.66893 0.90552 1.00000
O14 O 0.00000 0.43995 0.45703 1.00000
O15 O 0.50000 0.75681 0.97464 1.00000
O16 O 0.50000 0.75599 0.84003 1.00000
O17 O 0.00000 0.57060 0.64782 1.00000
O18 O 0.00000 0.44640 0.83054 1.00000
O19 O 0.00000 0.42940 0.35218 1.00000
O20 O 0.00000 0.92795 0.53472 1.00000
O21 O 0.50000 0.24401 0.15997 1.00000
O22 O 0.50000 0.29240 0.90366 1.00000
O23 O 0.50000 0.20760 0.40366 1.00000
O24 O 0.00000 0.87740 0.77382 1.00000
O25 O 0.50000 0.70434 0.71495 1.00000
O26 O 0.00000 0.33107 0.09448 1.00000
O27 O 0.00000 0.37740 0.72618 1.00000
O28 O 0.00000 0.83107 0.40552 1.00000
O29 O 0.00000 0.92940 0.14782 1.00000
O30 O 0.50000 0.25599 0.65997 1.00000
O31 O 0.00000 0.12260 0.22618 1.00000
O32 O 0.50000 0.74401 0.34003 1.00000
O33 O 0.50000 0.74319 0.47464 1.00000
O34 O 0.00000 0.16893 0.59448 1.00000
O35 O 0.00000 0.93995 0.04297 1.00000
O36 O 0.00000 0.07060 0.85218 1.00000
O37 O 0.00000 0.56005 0.54297 1.00000
O38 O 0.00000 0.94640 0.66946 1.00000
O39 O 0.50000 0.29566 0.28505 1.00000
O40 O 0.00000 0.57205 0.03472 1.00000
