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UGaCuSe3

Alexandria ALEX

Alex-ID: agm002209268 · Space group: Cmcm (#63)

Basic Information

Formula
UGaCuSe3
Alex-ID
agm002209268
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
297.14
ų
Cell a
4.0122
Å
Cell b
7.2769
Å
Cell c
10.5890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaCuSe3
Cu
2.00 · 16.7%
U
2.00 · 16.7%
Ga
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.6877
eV/atom
Corrected total energy
-66.1511
eV
Raw total energy
-66.1511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.7919
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

USe2 GaSe Cu

Computed at

2018-11-04 21:40:50

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: agm002209268).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002209268
data_agm002209268
_cell_length_a     4.01224
_cell_length_b     7.27689
_cell_length_c     10.58896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02929
_cell_volume       297.14183
_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
  Cu1 Cu 0.46811 0.93811 0.75000 1.00000
  Cu2 Cu 0.53189 0.06189 0.25000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.23830 0.47585 0.25000 1.00000
  Ga2 Ga 0.76170 0.52415 0.75000 1.00000
  Se1 Se 0.63530 0.27010 0.06560 1.00000
  Se2 Se 0.36470 0.72990 0.93440 1.00000
  Se3 Se 0.36470 0.72990 0.56560 1.00000
  Se4 Se 0.63530 0.27010 0.43440 1.00000
  Se5 Se 0.07487 0.15048 0.75000 1.00000
  Se6 Se 0.92513 0.84952 0.25000 1.00000
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