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HEAS Data Platform · Materials Science Database

U3Al3C5

Alexandria ALEX

Alex-ID: agm008299693 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
U3Al3C5
Alex-ID
agm008299693
Elements
3
Sites
22
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
294.18
ų
Cell a
3.4037
Å
Cell b
3.4037
Å
Cell c
29.3210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Al3C5
U
6.00 · 27.3%
Al
6.00 · 27.3%
C
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-186.0199
eV
Raw total energy
-186.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.5791
Total magnetisation
2.9674
μB

Additional Information

Prototype ID

A3B3C5_4_spg194

Decomposition

U(AlC)3 UC

Computed at

2024-04-06 20:08:12

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: agm008299693).

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 agm008299693
data_agm008299693
_cell_length_a     3.40373
_cell_length_b     3.40373
_cell_length_c     29.32099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       294.18405
_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 0.33333 0.66667 0.89932 1.00000
  U2 U 0.66667 0.33333 0.10068 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  U4 U 0.33333 0.66667 0.60068 1.00000
  U5 U 0.00000 0.00000 0.50000 1.00000
  U6 U 0.66667 0.33333 0.39932 1.00000
  Al1 Al 0.00000 0.00000 0.25000 1.00000
  Al2 Al 0.66667 0.33333 0.81917 1.00000
  Al3 Al 0.33333 0.66667 0.18083 1.00000
  Al4 Al 0.33333 0.66667 0.31917 1.00000
  Al5 Al 0.66667 0.33333 0.68083 1.00000
  Al6 Al 0.00000 0.00000 0.75000 1.00000
  C1 C 0.66667 0.33333 0.94889 1.00000
  C2 C 0.66667 0.33333 0.55111 1.00000
  C3 C 0.00000 0.00000 0.34256 1.00000
  C4 C 0.00000 0.00000 0.65744 1.00000
  C5 C 0.66667 0.33333 0.75000 1.00000
  C6 C 0.33333 0.66667 0.05111 1.00000
  C7 C 0.33333 0.66667 0.44889 1.00000
  C8 C 0.00000 0.00000 0.15744 1.00000
  C9 C 0.33333 0.66667 0.25000 1.00000
  C10 C 0.00000 0.00000 0.84256 1.00000
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