Li4UC3O11
Alexandria ALEXAlex-ID: agm005245244 · Space group: P-3c1 (#165)
Basic Information
Formula
Li4UC3O11
Alex-ID
agm005245244
Elements
4
Sites
76
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
870.39
ų
Cell a
8.9047
Å
Cell b
8.9047
Å
Cell c
12.6748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4UC3O11
Li
16.00 · 21.1%
U
4.00 · 5.3%
C
12.00 · 15.8%
O
44.00 · 57.9%
Energy & Stability
Energy above hull
0.0365
eV/atom
Formation energy
-2.4247
eV/atom
Corrected total energy
-588.8951
eV
Raw total energy
-557.9944
eV
Electronic Structure
Indirect band gap
2.3321
eV
Direct band gap
2.3414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D11_9_spg165
Decomposition
UO3 Li2CO3 CO2
Computed at
2024-10-17 20:07:13
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: agm005245244).
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 agm005245244
data_agm005245244
_cell_length_a 8.90474
_cell_length_b 8.90474
_cell_length_c 12.67475
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 870.38648
_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
Li1 Li 0.68503 0.12154 0.87312 1.00000
Li2 Li 0.87846 0.56349 0.87312 1.00000
Li3 Li 0.43651 0.31497 0.87312 1.00000
Li4 Li 0.56349 0.87846 0.62688 1.00000
Li5 Li 0.31497 0.43651 0.62688 1.00000
Li6 Li 0.12154 0.68503 0.62688 1.00000
Li7 Li 0.31497 0.87846 0.12688 1.00000
Li8 Li 0.12154 0.43651 0.12688 1.00000
Li9 Li 0.56349 0.68503 0.12688 1.00000
Li10 Li 0.43651 0.12154 0.37312 1.00000
Li11 Li 0.68503 0.56349 0.37312 1.00000
Li12 Li 0.87846 0.31497 0.37312 1.00000
Li13 Li 0.00000 0.00000 0.50000 1.00000
Li14 Li 0.00000 0.00000 0.00000 1.00000
Li15 Li 0.00000 0.00000 0.75000 1.00000
Li16 Li 0.00000 0.00000 0.25000 1.00000
U1 U 0.66667 0.33333 0.62818 1.00000
U2 U 0.33333 0.66667 0.87182 1.00000
U3 U 0.33333 0.66667 0.37182 1.00000
U4 U 0.66667 0.33333 0.12818 1.00000
C1 C 0.25989 0.94212 0.87369 1.00000
C2 C 0.05788 0.31777 0.87369 1.00000
C3 C 0.68223 0.74011 0.87369 1.00000
C4 C 0.31777 0.05788 0.62631 1.00000
C5 C 0.74011 0.68223 0.62631 1.00000
C6 C 0.94212 0.25989 0.62631 1.00000
C7 C 0.74011 0.05788 0.12631 1.00000
C8 C 0.94212 0.68223 0.12631 1.00000
C9 C 0.31777 0.25989 0.12631 1.00000
C10 C 0.68223 0.94212 0.37369 1.00000
C11 C 0.25989 0.31777 0.37369 1.00000
C12 C 0.05788 0.74011 0.37369 1.00000
O1 O 0.63556 0.85780 0.86330 1.00000
O2 O 0.14220 0.77776 0.86330 1.00000
O3 O 0.22224 0.36444 0.86330 1.00000
O4 O 0.77776 0.14220 0.63670 1.00000
O5 O 0.36444 0.22224 0.63670 1.00000
O6 O 0.85780 0.63556 0.63670 1.00000
O7 O 0.36444 0.14220 0.13670 1.00000
O8 O 0.85780 0.22224 0.13670 1.00000
O9 O 0.77776 0.63556 0.13670 1.00000
O10 O 0.22224 0.85780 0.36330 1.00000
O11 O 0.63556 0.77776 0.36330 1.00000
O12 O 0.14220 0.36444 0.36330 1.00000
O13 O 0.41905 0.97111 0.87914 1.00000
O14 O 0.02889 0.44794 0.87914 1.00000
O15 O 0.55206 0.58095 0.87914 1.00000
O16 O 0.44794 0.02889 0.62086 1.00000
O17 O 0.58095 0.55206 0.62086 1.00000
O18 O 0.97111 0.41905 0.62086 1.00000
O19 O 0.58095 0.02889 0.12086 1.00000
O20 O 0.97111 0.55206 0.12086 1.00000
O21 O 0.44794 0.41905 0.12086 1.00000
O22 O 0.55206 0.97111 0.37914 1.00000
O23 O 0.41905 0.44794 0.37914 1.00000
O24 O 0.02889 0.58095 0.37914 1.00000
O25 O 0.22269 0.06214 0.87825 1.00000
O26 O 0.93786 0.16055 0.87825 1.00000
O27 O 0.83945 0.77731 0.87825 1.00000
O28 O 0.16055 0.93786 0.62175 1.00000
O29 O 0.77731 0.83945 0.62175 1.00000
O30 O 0.06214 0.22269 0.62175 1.00000
O31 O 0.77731 0.93786 0.12175 1.00000
O32 O 0.06214 0.83945 0.12175 1.00000
O33 O 0.16055 0.22269 0.12175 1.00000
O34 O 0.83945 0.06214 0.37825 1.00000
O35 O 0.22269 0.16055 0.37825 1.00000
O36 O 0.93786 0.77731 0.37825 1.00000
O37 O 0.66667 0.33333 0.48165 1.00000
O38 O 0.33333 0.66667 0.01835 1.00000
O39 O 0.33333 0.66667 0.51835 1.00000
O40 O 0.66667 0.33333 0.98165 1.00000
O41 O 0.66667 0.33333 0.77540 1.00000
O42 O 0.33333 0.66667 0.72460 1.00000
O43 O 0.33333 0.66667 0.22460 1.00000
O44 O 0.66667 0.33333 0.27540 1.00000
