Navigation

HEAS Data Platform · Materials Science Database

ScMnGa4Ni3

Alexandria ALEX

Alex-ID: agm085776043 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
ScMnGa4Ni3
Alex-ID
agm085776043
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
140.52
ų
Cell a
5.0458
Å
Cell b
5.0458
Å
Cell c
6.3732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnGa4Ni3
Sc
1.00 · 11.1%
Mn
1.00 · 11.1%
Ga
4.00 · 44.4%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
-0.1836
eV/atom
Corrected total energy
-46.6221
eV
Raw total energy
-46.6221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9715
Total magnetisation
4.4625
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

ScGa2Ni Mn GaNi

Computed at

2025-02-23 11:07:20

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: agm085776043).

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 agm085776043
data_agm085776043
_cell_length_a     5.04577
_cell_length_b     5.04577
_cell_length_c     6.37319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.52143
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.80263 1.00000
  Ga2 Ga 0.66667 0.33333 0.19737 1.00000
  Ga3 Ga 0.66667 0.33333 0.80263 1.00000
  Ga4 Ga 0.33333 0.66667 0.19737 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
Get direct link