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Hf2UC3

Alexandria ALEX

Alex-ID: agm020903764 · Space group: C2/c (#15)

Basic Information

Formula
Hf2UC3
Alex-ID
agm020903764
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.00
ų
Cell a
5.8374
Å
Cell b
5.8374
Å
Cell c
5.8134
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2UC3
Hf
4.00 · 33.3%
U
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.6767
eV/atom
Corrected total energy
-125.8537
eV
Raw total energy
-125.8537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
6.6885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Hf5UC6 HfUC2

Computed at

2025-04-15 04:32:14

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: agm020903764).

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 agm020903764
data_agm020903764
_cell_length_a     5.83742
_cell_length_b     5.83742
_cell_length_c     5.81338
_cell_angle_alpha  80.41280
_cell_angle_beta   99.58720
_cell_angle_gamma  60.12601
_cell_volume       162.00063
_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
  Hf1 Hf 0.91647 0.91647 0.25000 1.00000
  Hf2 Hf 0.24801 0.24801 0.25000 1.00000
  Hf3 Hf 0.08353 0.08353 0.75000 1.00000
  Hf4 Hf 0.75199 0.75199 0.75000 1.00000
  U1 U 0.58282 0.58282 0.25000 1.00000
  U2 U 0.41718 0.41718 0.75000 1.00000
  C1 C 0.66757 0.16725 0.50263 1.00000
  C2 C 0.83275 0.33243 0.00263 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  C4 C 0.33243 0.83275 0.49737 1.00000
  C5 C 0.50000 0.00000 0.00000 1.00000
  C6 C 0.16725 0.66757 0.99737 1.00000
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