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UCr3C2

Alexandria ALEX

Alex-ID: agm003426432 · Space group: C2/m (#12)

Basic Information

Formula
UCr3C2
Alex-ID
agm003426432
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.33
ų
Cell a
3.7444
Å
Cell b
6.0296
Å
Cell c
7.1438
Å
α angle
115.00
°
β angle
90.00
°
γ angle
108.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCr3C2
U
2.00 · 16.7%
Cr
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-117.3726
eV
Raw total energy
-117.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
9.7189
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_902_spg12

Decomposition

Cr23C6 U2Cr2C3 Cr

Computed at

2022-02-12 17:18:44.905781

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: agm003426432).

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 agm003426432
data_agm003426432
_cell_length_a     3.74442
_cell_length_b     6.02964
_cell_length_c     7.14384
_cell_angle_alpha  115.00024
_cell_angle_beta   90.00000
_cell_angle_gamma  108.08946
_cell_volume       137.33162
_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 0.87163 0.74325 0.94752 1.00000
  U2 U 0.12837 0.25675 0.05248 1.00000
  Cr1 Cr 0.28253 0.56505 0.60562 1.00000
  Cr2 Cr 0.95386 0.90772 0.61858 1.00000
  Cr3 Cr 0.61685 0.23371 0.67246 1.00000
  Cr4 Cr 0.38315 0.76629 0.32754 1.00000
  Cr5 Cr 0.04614 0.09228 0.38142 1.00000
  Cr6 Cr 0.71747 0.43495 0.39438 1.00000
  C1 C 0.47311 0.94622 0.76640 1.00000
  C2 C 0.52689 0.05378 0.23360 1.00000
  C3 C 0.83287 0.66575 0.25846 1.00000
  C4 C 0.16713 0.33425 0.74154 1.00000
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