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ScMn3Ga2

Alexandria ALEX

Alex-ID: agm035112684 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ScMn3Ga2
Alex-ID
agm035112684
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.75
ų
Cell a
4.9945
Å
Cell b
4.9945
Å
Cell c
4.0948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn3Ga2
Sc
1.00 · 16.7%
Mn
3.00 · 50.0%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-40.7999
eV
Raw total energy
-40.7999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.7677
Total magnetisation
5.7508
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Sc3Ga5 ScGa3 Mn

Computed at

2024-09-13 13:11:17.656021

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: agm035112684).

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 agm035112684
data_agm035112684
_cell_length_a     4.99446
_cell_length_b     4.99446
_cell_length_c     4.09484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.32653
_cell_volume       90.74528
_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 0.65394 0.34606 0.00000 1.00000
  Mn2 Mn 0.34606 0.65394 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
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