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Sc2CuN

Alexandria ALEX

Alex-ID: agm002859136 · Space group: I-42d (#122)

Basic Information

Formula
Sc2CuN
Alex-ID
agm002859136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.33
ų
Cell a
6.0631
Å
Cell b
6.0631
Å
Cell c
5.7044
Å
α angle
57.90
°
β angle
57.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CuN
Sc
4.00 · 50.0%
Cu
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3776
eV/atom
Formation energy
-0.8012
eV/atom
Corrected total energy
-55.9604
eV
Raw total energy
-55.9604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Sc10N9 ScCu2 ScCu

Computed at

2016-01-07 19:39:02

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: agm002859136).

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 agm002859136
data_agm002859136
_cell_length_a     6.06311
_cell_length_b     6.06311
_cell_length_c     5.70444
_cell_angle_alpha  57.89731
_cell_angle_beta   57.89731
_cell_angle_gamma  90.00000
_cell_volume       138.33166
_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 0.54899 0.12500 0.25000 1.00000
  Sc2 Sc 0.20101 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.45101 0.75000 1.00000
  Sc4 Sc 0.87500 0.79899 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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