U4B3C20
Alexandria ALEXAlex-ID: agm070631920 · Space group: R-3c (#167)
Basic Information
Formula
U4B3C20
Alex-ID
agm070631920
Elements
3
Sites
54
Space group
R-3c (#167)
Crystal system
trigonal
Volume
438.26
ų
Cell a
7.5984
Å
Cell b
7.5984
Å
Cell c
7.5984
Å
α angle
91.45
°
β angle
91.45
°
γ angle
91.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U4B3C20
U
8.00 · 14.8%
B
6.00 · 11.1%
C
40.00 · 74.1%
Energy & Stability
Energy above hull
0.8211
eV/atom
Formation energy
0.6587
eV/atom
Corrected total energy
-463.7575
eV
Raw total energy
-463.7575
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.1719
Total magnetisation
9.1703
μB
Additional Information
Prototype ID
A3B4C20_7_spg1
Decomposition
UC2 UBC C
Computed at
2024-07-11 16:51:18.609782
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: agm070631920).
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 agm070631920
data_agm070631920
_cell_length_a 7.59836
_cell_length_b 7.59836
_cell_length_c 7.59836
_cell_angle_alpha 91.45287
_cell_angle_beta 91.45287
_cell_angle_gamma 91.45287
_cell_volume 438.26156
_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 0.00000 0.00000 1.00000
U2 U 0.50000 0.50000 0.50000 1.00000
U3 U 0.25000 0.50434 0.99566 1.00000
U4 U 0.75000 0.49566 0.00434 1.00000
U5 U 0.00434 0.75000 0.49566 1.00000
U6 U 0.99566 0.25000 0.50434 1.00000
U7 U 0.49566 0.00434 0.75000 1.00000
U8 U 0.50434 0.99566 0.25000 1.00000
B1 B 0.50374 0.75000 0.99626 1.00000
B2 B 0.49626 0.25000 0.00374 1.00000
B3 B 0.99626 0.50374 0.75000 1.00000
B4 B 0.00374 0.49626 0.25000 1.00000
B5 B 0.25000 0.00374 0.49626 1.00000
B6 B 0.75000 0.99626 0.50374 1.00000
C1 C 0.17345 0.00192 0.71219 1.00000
C2 C 0.82655 0.99808 0.28781 1.00000
C3 C 0.18377 0.99778 0.28613 1.00000
C4 C 0.81623 0.00222 0.71387 1.00000
C5 C 0.28781 0.82655 0.99808 1.00000
C6 C 0.71219 0.17345 0.00192 1.00000
C7 C 0.71387 0.81623 0.00222 1.00000
C8 C 0.28613 0.18377 0.99778 1.00000
C9 C 0.00222 0.71387 0.81623 1.00000
C10 C 0.99778 0.28613 0.18377 1.00000
C11 C 0.99808 0.28781 0.82655 1.00000
C12 C 0.00192 0.71219 0.17345 1.00000
C13 C 0.31623 0.21387 0.50222 1.00000
C14 C 0.68377 0.78613 0.49778 1.00000
C15 C 0.32655 0.78781 0.49808 1.00000
C16 C 0.67345 0.21219 0.50192 1.00000
C17 C 0.21387 0.50222 0.31623 1.00000
C18 C 0.78613 0.49778 0.68377 1.00000
C19 C 0.78781 0.49808 0.32655 1.00000
C20 C 0.21219 0.50192 0.67345 1.00000
C21 C 0.50222 0.31623 0.21387 1.00000
C22 C 0.49778 0.68377 0.78613 1.00000
C23 C 0.49808 0.32655 0.78781 1.00000
C24 C 0.50192 0.67345 0.21219 1.00000
C25 C 0.17040 0.83107 0.82353 1.00000
C26 C 0.82960 0.16893 0.17647 1.00000
C27 C 0.18856 0.18856 0.18856 1.00000
C28 C 0.81144 0.81144 0.81144 1.00000
C29 C 0.82353 0.17040 0.83107 1.00000
C30 C 0.17647 0.82960 0.16893 1.00000
C31 C 0.83107 0.82353 0.17040 1.00000
C32 C 0.16893 0.17647 0.82960 1.00000
C33 C 0.31144 0.31144 0.31144 1.00000
C34 C 0.68856 0.68856 0.68856 1.00000
C35 C 0.32960 0.67647 0.66893 1.00000
C36 C 0.67040 0.32353 0.33107 1.00000
C37 C 0.66893 0.32960 0.67647 1.00000
C38 C 0.33107 0.67040 0.32353 1.00000
C39 C 0.67647 0.66893 0.32960 1.00000
C40 C 0.32353 0.33107 0.67040 1.00000
