UC4O7
Alexandria ALEXAlex-ID: agm005237940 · Space group: Pbcn (#60)
Basic Information
Formula
UC4O7
Alex-ID
agm005237940
Elements
3
Sites
48
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
775.60
ų
Cell a
6.3272
Å
Cell b
11.0429
Å
Cell c
11.1004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UC4O7
U
4.00 · 8.3%
C
16.00 · 33.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.5172
eV/atom
Formation energy
-1.5755
eV/atom
Corrected total energy
-407.1898
eV
Raw total energy
-387.5256
eV
Electronic Structure
Indirect band gap
0.0114
eV
Direct band gap
0.0114
eV
DOS at Fermi level
24.3605
Total magnetisation
6.4116
μB
Additional Information
Prototype ID
AB4C7_1021_spg60
Decomposition
UO3 CO2 C
Computed at
2024-10-20 11:17:52
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237940).
Reference
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}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005237940
data_agm005237940
_cell_length_a 6.32723
_cell_length_b 11.04287
_cell_length_c 11.10042
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 775.59594
_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 0.25000 0.84553 1.00000
U2 U 0.50000 0.75000 0.65447 1.00000
U3 U 0.00000 0.75000 0.15447 1.00000
U4 U 0.50000 0.25000 0.34553 1.00000
C1 C 0.04320 0.43623 0.56787 1.00000
C2 C 0.45680 0.93623 0.93213 1.00000
C3 C 0.54320 0.56377 0.93213 1.00000
C4 C 0.95680 0.06377 0.56787 1.00000
C5 C 0.95680 0.56377 0.43213 1.00000
C6 C 0.54320 0.06377 0.06787 1.00000
C7 C 0.45680 0.43623 0.06787 1.00000
C8 C 0.04320 0.93623 0.43213 1.00000
C9 C 0.87693 0.53318 0.55621 1.00000
C10 C 0.62307 0.03318 0.94379 1.00000
C11 C 0.37693 0.46682 0.94379 1.00000
C12 C 0.12307 0.96682 0.55621 1.00000
C13 C 0.12307 0.46682 0.44379 1.00000
C14 C 0.37693 0.96682 0.05621 1.00000
C15 C 0.62307 0.53318 0.05621 1.00000
C16 C 0.87693 0.03318 0.44379 1.00000
O1 O 0.00000 0.25000 0.01725 1.00000
O2 O 0.50000 0.75000 0.48275 1.00000
O3 O 0.00000 0.75000 0.98275 1.00000
O4 O 0.50000 0.25000 0.51725 1.00000
O5 O 0.23812 0.15589 0.83442 1.00000
O6 O 0.26188 0.65589 0.66558 1.00000
O7 O 0.73812 0.84411 0.66558 1.00000
O8 O 0.76188 0.34411 0.83442 1.00000
O9 O 0.76188 0.84411 0.16558 1.00000
O10 O 0.73812 0.34411 0.33442 1.00000
O11 O 0.26188 0.15589 0.33442 1.00000
O12 O 0.23812 0.65589 0.16558 1.00000
O13 O 0.09542 0.36195 0.64380 1.00000
O14 O 0.40458 0.86195 0.85620 1.00000
O15 O 0.59542 0.63805 0.85620 1.00000
O16 O 0.90458 0.13805 0.64380 1.00000
O17 O 0.90458 0.63805 0.35620 1.00000
O18 O 0.59542 0.13805 0.14380 1.00000
O19 O 0.40458 0.36195 0.14380 1.00000
O20 O 0.09542 0.86195 0.35620 1.00000
O21 O 0.73438 0.57066 0.62091 1.00000
O22 O 0.76562 0.07066 0.87909 1.00000
O23 O 0.23438 0.42934 0.87909 1.00000
O24 O 0.26562 0.92934 0.62091 1.00000
O25 O 0.26562 0.42934 0.37909 1.00000
O26 O 0.23438 0.92934 0.12091 1.00000
O27 O 0.76562 0.57066 0.12091 1.00000
O28 O 0.73438 0.07066 0.37909 1.00000
