Navigation

HEAS Data Platform · Materials Science Database

Sm4MnGa12

Alexandria ALEX

Alex-ID: agm099632549 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm4MnGa12
Alex-ID
agm099632549
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
335.95
ų
Cell a
8.6732
Å
Cell b
8.6732
Å
Cell c
4.4660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4MnGa12
Sm
4.00 · 23.5%
Mn
1.00 · 5.9%
Ga
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.5046
eV/atom
Corrected total energy
-72.9943
eV
Raw total energy
-72.9943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0369
Total magnetisation
1.1559
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Sm2MnGa6 SmGa3

Computed at

2025-04-16 10:31:45

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: agm099632549).

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 agm099632549
data_agm099632549
_cell_length_a     8.67315
_cell_length_b     8.67315
_cell_length_c     4.46601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.94887
_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
  Sm1 Sm 0.25234 0.25234 0.00000 1.00000
  Sm2 Sm 0.74766 0.25234 0.00000 1.00000
  Sm3 Sm 0.25234 0.74766 0.00000 1.00000
  Sm4 Sm 0.74766 0.74766 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.21493 0.50000 1.00000
  Ga2 Ga 0.00000 0.25340 0.50000 1.00000
  Ga3 Ga 0.50000 0.78507 0.50000 1.00000
  Ga4 Ga 0.00000 0.74660 0.50000 1.00000
  Ga5 Ga 0.21493 0.50000 0.50000 1.00000
  Ga6 Ga 0.78507 0.50000 0.50000 1.00000
  Ga7 Ga 0.25340 0.00000 0.50000 1.00000
  Ga8 Ga 0.74660 0.00000 0.50000 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.00000 0.50000 0.00000 1.00000
  Ga11 Ga 0.50000 0.00000 0.00000 1.00000
  Ga12 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link