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Sc2Mn3

Alexandria ALEX

Alex-ID: agm005406902 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Mn3
Alex-ID
agm005406902
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
77.50
ų
Cell a
10.6630
Å
Cell b
10.6630
Å
Cell c
10.6630
Å
α angle
15.71
°
β angle
15.71
°
γ angle
15.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn3
Sc
2.00 · 40.0%
Mn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.5105
eV/atom
Formation energy
0.3853
eV/atom
Corrected total energy
-38.2453
eV
Raw total energy
-38.2453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7242
Total magnetisation
2.2535
μB

Additional Information

Prototype ID

A2B3_496_spg166

Decomposition

ScMn2 Sc

Computed at

2023-03-17 20:54:29.177698

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: agm005406902).

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 agm005406902
data_agm005406902
_cell_length_a     10.66304
_cell_length_b     10.66304
_cell_length_c     10.66304
_cell_angle_alpha  15.71368
_cell_angle_beta   15.71368
_cell_angle_gamma  15.71368
_cell_volume       77.49644
_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 0.59401 0.59401 0.59401 1.00000
  Sc2 Sc 0.40599 0.40599 0.40599 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.80873 0.80873 0.80873 1.00000
  Mn3 Mn 0.19127 0.19127 0.19127 1.00000
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