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YSc5Ga6

Alexandria ALEX

Alex-ID: agm006078221 · Space group: Immm (#71)

Basic Information

Formula
YSc5Ga6
Alex-ID
agm006078221
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.94
ų
Cell a
4.8181
Å
Cell b
6.7430
Å
Cell c
8.3190
Å
α angle
113.91
°
β angle
106.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc5Ga6
Y
1.00 · 8.3%
Sc
5.00 · 41.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-63.3135
eV
Raw total energy
-63.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y3Ga5 ScGa Y2Sc3Ga4

Computed at

2023-09-18 10:38:04.197786

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: agm006078221).

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 agm006078221
data_agm006078221
_cell_length_a     4.81809
_cell_length_b     6.74302
_cell_length_c     8.31898
_cell_angle_alpha  113.90718
_cell_angle_beta   106.44611
_cell_angle_gamma  90.00042
_cell_volume       234.93561
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.66311 0.16328 0.32655 1.00000
  Sc2 Sc 0.33079 0.33112 0.66227 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.66921 0.66888 0.33773 1.00000
  Sc5 Sc 0.33689 0.83672 0.67345 1.00000
  Ga1 Ga 0.82918 0.57131 0.65872 1.00000
  Ga2 Ga 0.82922 0.08742 0.65874 1.00000
  Ga3 Ga 0.49996 0.73361 1.00000 1.00000
  Ga4 Ga 0.50004 0.26639 0.00000 1.00000
  Ga5 Ga 0.17078 0.91258 0.34126 1.00000
  Ga6 Ga 0.17082 0.42869 0.34128 1.00000
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