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Sc4Ga2Pd

Alexandria ALEX

Alex-ID: agm005992512 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Ga2Pd
Alex-ID
agm005992512
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.60
ų
Cell a
5.7414
Å
Cell b
5.7414
Å
Cell c
5.7414
Å
α angle
107.82
°
β angle
110.30
°
γ angle
110.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ga2Pd
Sc
4.00 · 57.1%
Ga
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-0.5361
eV/atom
Corrected total energy
-40.3303
eV
Raw total energy
-40.3303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
6.0669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Sc3Ga2 ScPd

Computed at

2023-10-15 17:27:34

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: agm005992512).

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 agm005992512
data_agm005992512
_cell_length_a     5.74138
_cell_length_b     5.74138
_cell_length_c     5.74138
_cell_angle_alpha  107.82296
_cell_angle_beta   110.30158
_cell_angle_gamma  110.30159
_cell_volume       145.59866
_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 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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