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HfU2C3

Alexandria ALEX

Alex-ID: agm005758891 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
HfU2C3
Alex-ID
agm005758891
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
341.65
ų
Cell a
5.9514
Å
Cell b
5.9514
Å
Cell c
10.7818
Å
α angle
100.67
°
β angle
100.67
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfU2C3
Hf
4.00 · 16.7%
U
8.00 · 33.3%
C
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-250.4343
eV
Raw total energy
-250.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
22.4126
Total magnetisation
0.0201
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

UC HfUC2

Computed at

2023-08-07 08:59:18.030377

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: agm005758891).

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 agm005758891
data_agm005758891
_cell_length_a     5.95137
_cell_length_b     5.95137
_cell_length_c     10.78184
_cell_angle_alpha  100.66513
_cell_angle_beta   100.66512
_cell_angle_gamma  109.23470
_cell_volume       341.64915
_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 0.91687 0.91687 0.83374 1.00000
  Hf2 Hf 0.33313 0.83313 0.66626 1.00000
  Hf3 Hf 0.16687 0.66687 0.33374 1.00000
  Hf4 Hf 0.08313 0.08313 0.16626 1.00000
  U1 U 0.99985 0.49985 0.99971 1.00000
  U2 U 0.41657 0.41657 0.83314 1.00000
  U3 U 0.83343 0.33343 0.66686 1.00000
  U4 U 0.25015 0.25015 0.50029 1.00000
  U5 U 0.74985 0.74985 0.49971 1.00000
  U6 U 0.66657 0.16657 0.33314 1.00000
  U7 U 0.58343 0.58343 0.16686 1.00000
  U8 U 0.50015 0.00015 0.00029 1.00000
  C1 C 0.16698 0.67603 0.83061 1.00000
  C2 C 0.66364 0.15459 0.83061 1.00000
  C3 C 0.08303 0.07398 0.66939 1.00000
  C4 C 0.58636 0.59541 0.66939 1.00000
  C5 C 0.00997 0.50997 0.50000 1.00000
  C6 C 0.49003 0.99003 0.50000 1.00000
  C7 C 0.40459 0.41364 0.33061 1.00000
  C8 C 0.92602 0.91697 0.33061 1.00000
  C9 C 0.84541 0.33636 0.16939 1.00000
  C10 C 0.32397 0.83302 0.16939 1.00000
  C11 C 0.24003 0.24003 1.00000 1.00000
  C12 C 0.75997 0.75997 0.00000 1.00000
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