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UNb2ReC4

Alexandria ALEX

Alex-ID: agm004780962 · Space group: Cmcm (#63)

Basic Information

Formula
UNb2ReC4
Alex-ID
agm004780962
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.52
ų
Cell a
3.2022
Å
Cell b
5.9460
Å
Cell c
11.1533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb2ReC4
U
2.00 · 12.5%
Nb
4.00 · 25.0%
Re
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
-0.1394
eV/atom
Corrected total energy
-163.7737
eV
Raw total energy
-163.7737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
11.1220
Total magnetisation
2.1185
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Nb6C5 UNbC2 C Re2C

Computed at

2022-07-13 11:42:02.473378

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: agm004780962).

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 agm004780962
data_agm004780962
_cell_length_a     3.20220
_cell_length_b     5.94601
_cell_length_c     11.15327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.62102
_cell_volume       204.51814
_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 0.10939 0.21877 0.75000 1.00000
  U2 U 0.89061 0.78123 0.25000 1.00000
  Nb1 Nb 0.37210 0.74419 0.53742 1.00000
  Nb2 Nb 0.62790 0.25581 0.03742 1.00000
  Nb3 Nb 0.62790 0.25581 0.46258 1.00000
  Nb4 Nb 0.37210 0.74419 0.96258 1.00000
  Re1 Re 0.84620 0.69240 0.75000 1.00000
  Re2 Re 0.15380 0.30760 0.25000 1.00000
  C1 C 0.26981 0.53961 0.11850 1.00000
  C2 C 0.73019 0.46039 0.61850 1.00000
  C3 C 0.73019 0.46039 0.88150 1.00000
  C4 C 0.26981 0.53961 0.38150 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.45468 0.90936 0.75000 1.00000
  C8 C 0.54532 0.09064 0.25000 1.00000
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