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ScMn3(GaRh2)4

Alexandria ALEX

Alex-ID: agm047861506 · Space group: R-3m (#166)

Basic Information

Formula
ScMn3(GaRh2)4
Alex-ID
agm047861506
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.32
ų
Cell a
14.3325
Å
Cell b
14.3325
Å
Cell c
14.3325
Å
α angle
17.30
°
β angle
17.30
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn3(GaRh2)4
Sc
1.00 · 6.3%
Mn
3.00 · 18.8%
Ga
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6452
eV/atom
Corrected total energy
-115.0922
eV
Raw total energy
-115.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
8.4554
Total magnetisation
12.5112
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

ScMn3(GaRh2)4

Computed at

2024-09-22 00:00:38.687261

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: agm047861506).

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 agm047861506
data_agm047861506
_cell_length_a     14.33245
_cell_length_b     14.33245
_cell_length_c     14.33245
_cell_angle_alpha  17.30497
_cell_angle_beta   17.30497
_cell_angle_gamma  17.30497
_cell_volume       227.31659
_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 0.75092 0.75092 0.75092 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24908 0.24908 0.24908 1.00000
  Ga1 Ga 0.87427 0.87427 0.87427 1.00000
  Ga2 Ga 0.62345 0.62345 0.62345 1.00000
  Ga3 Ga 0.37655 0.37655 0.37655 1.00000
  Ga4 Ga 0.12573 0.12573 0.12573 1.00000
  Rh1 Rh 0.18736 0.18736 0.18736 1.00000
  Rh2 Rh 0.93618 0.93618 0.93618 1.00000
  Rh3 Rh 0.68885 0.68885 0.68885 1.00000
  Rh4 Rh 0.43813 0.43813 0.43813 1.00000
  Rh5 Rh 0.56187 0.56187 0.56187 1.00000
  Rh6 Rh 0.31115 0.31115 0.31115 1.00000
  Rh7 Rh 0.06382 0.06382 0.06382 1.00000
  Rh8 Rh 0.81264 0.81264 0.81264 1.00000
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