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NaScGaCu2

Alexandria ALEX

Alex-ID: agm001468024 · Space group: P4/mmm (#123)

Basic Information

Formula
NaScGaCu2
Alex-ID
agm001468024
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
111.41
ų
Cell a
4.6687
Å
Cell b
5.1112
Å
Cell c
4.6687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaScGaCu2
Sc
1.00 · 20.0%
Na
1.00 · 20.0%
Cu
2.00 · 40.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6955
eV/atom
Formation energy
0.3997
eV/atom
Corrected total energy
-17.0014
eV
Raw total energy
-17.0014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7312
Total magnetisation
1.0362
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

ScGaCu Na Cu

Computed at

2016-10-01 08:14:30

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: agm001468024).

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 agm001468024
data_agm001468024
_cell_length_a     4.66865
_cell_length_b     5.11119
_cell_length_c     4.66865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.40521
_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 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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