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U2Nb3C4

Alexandria ALEX

Alex-ID: agm005689516 · Space group: C2/m (#12)

Basic Information

Formula
U2Nb3C4
Alex-ID
agm005689516
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.08
ų
Cell a
3.1763
Å
Cell b
5.5139
Å
Cell c
7.6439
Å
α angle
72.32
°
β angle
78.01
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Nb3C4
U
2.00 · 22.2%
Nb
3.00 · 33.3%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.4240
eV/atom
Corrected total energy
-93.4968
eV
Raw total energy
-93.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.5706
Total magnetisation
0.7117
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

UNbC2 Nb6C5 U

Computed at

2023-06-26 19:45:23.630413

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: agm005689516).

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 agm005689516
data_agm005689516
_cell_length_a     3.17627
_cell_length_b     5.51394
_cell_length_c     7.64394
_cell_angle_alpha  72.32418
_cell_angle_beta   78.00865
_cell_angle_gamma  73.26042
_cell_volume       121.08211
_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 0.58196 0.24732 0.58876 1.00000
  U2 U 0.41804 0.75268 0.41124 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.22302 0.38072 0.17323 1.00000
  Nb3 Nb 0.77698 0.61928 0.82677 1.00000
  C1 C 0.81479 0.07885 0.29157 1.00000
  C2 C 0.18521 0.92115 0.70843 1.00000
  C3 C 0.39691 0.30707 0.89911 1.00000
  C4 C 0.60309 0.69293 0.10089 1.00000
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