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YScGa2

Alexandria ALEX

Alex-ID: agm068832811 · Space group: Cmcm (#63)

Basic Information

Formula
YScGa2
Alex-ID
agm068832811
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
176.66
ų
Cell a
6.9877
Å
Cell b
6.9877
Å
Cell c
6.3985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScGa2
Y
2.00 · 25.0%
Sc
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.6397
eV/atom
Corrected total energy
-42.8240
eV
Raw total energy
-42.8240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
4.2603
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Y3Ga5 ScGa Y2Sc3Ga4

Computed at

2024-12-04 10:59:17

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: agm068832811).

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 agm068832811
data_agm068832811
_cell_length_a     6.98771
_cell_length_b     6.98771
_cell_length_c     6.39851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.56801
_cell_volume       176.65516
_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
  Y1 Y 0.27444 0.72556 0.25000 1.00000
  Y2 Y 0.72556 0.27444 0.75000 1.00000
  Sc1 Sc 0.54432 0.45568 0.25000 1.00000
  Sc2 Sc 0.45568 0.54432 0.75000 1.00000
  Ga1 Ga 0.09452 0.90548 0.95439 1.00000
  Ga2 Ga 0.90548 0.09452 0.04561 1.00000
  Ga3 Ga 0.90548 0.09452 0.45439 1.00000
  Ga4 Ga 0.09452 0.90548 0.54561 1.00000
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