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Sc2Mn

Alexandria ALEX

Alex-ID: agm005456463 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sc2Mn
Alex-ID
agm005456463
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
121.25
ų
Cell a
12.8881
Å
Cell b
12.8881
Å
Cell c
12.8881
Å
α angle
166.23
°
β angle
166.23
°
γ angle
19.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn
Sc
4.00 · 66.7%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
0.0931
eV/atom
Corrected total energy
-43.1070
eV
Raw total energy
-43.1070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.0186
Total magnetisation
2.3194
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

ScMn2 Sc

Computed at

2023-03-22 22:45:11.513358

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: agm005456463).

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 agm005456463
data_agm005456463
_cell_length_a     12.88807
_cell_length_b     12.88807
_cell_length_c     12.88807
_cell_angle_alpha  166.23146
_cell_angle_beta   166.23146
_cell_angle_gamma  19.51910
_cell_volume       121.24746
_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 0.56372 0.56372 0.00000 1.00000
  Sc2 Sc 0.43628 0.43628 0.00000 1.00000
  Sc3 Sc 0.31372 0.81372 0.50000 1.00000
  Sc4 Sc 0.18628 0.68628 0.50000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
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