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Sc2UCrC4

Alexandria ALEX

Alex-ID: agm004780686 · Space group: Cmcm (#63)

Basic Information

Formula
Sc2UCrC4
Alex-ID
agm004780686
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.26
ų
Cell a
3.2993
Å
Cell b
5.8379
Å
Cell c
11.2176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2UCrC4
Sc
4.00 · 25.0%
U
2.00 · 12.5%
Cr
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
-0.1352
eV/atom
Corrected total energy
-143.1035
eV
Raw total energy
-143.1035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
11.4827
Total magnetisation
3.2612
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Sc2UC3 Sc2CrC3 U2Cr2C3 C

Computed at

2022-07-13 11:03:23.695395

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: agm004780686).

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 agm004780686
data_agm004780686
_cell_length_a     3.29931
_cell_length_b     5.83793
_cell_length_c     11.21763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41397
_cell_volume       207.25885
_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
  Sc1 Sc 0.37136 0.74272 0.54367 1.00000
  Sc2 Sc 0.62864 0.25728 0.04367 1.00000
  Sc3 Sc 0.62864 0.25728 0.45633 1.00000
  Sc4 Sc 0.37136 0.74272 0.95633 1.00000
  U1 U 0.09856 0.19711 0.75000 1.00000
  U2 U 0.90144 0.80289 0.25000 1.00000
  Cr1 Cr 0.83523 0.67047 0.75000 1.00000
  Cr2 Cr 0.16477 0.32953 0.25000 1.00000
  C1 C 0.26963 0.53926 0.12962 1.00000
  C2 C 0.73037 0.46074 0.62962 1.00000
  C3 C 0.73037 0.46074 0.87038 1.00000
  C4 C 0.26963 0.53926 0.37038 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43440 0.86881 0.75000 1.00000
  C8 C 0.56560 0.13119 0.25000 1.00000
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