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Sc4Mn

Alexandria ALEX

Alex-ID: agm005407545 · Space group: I4/m (#87)

Basic Information

Formula
Sc4Mn
Alex-ID
agm005407545
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
109.56
ų
Cell a
5.3660
Å
Cell b
5.3660
Å
Cell c
5.3660
Å
α angle
101.13
°
β angle
101.13
°
γ angle
127.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Mn
Sc
4.00 · 80.0%
Mn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
0.1483
eV/atom
Corrected total energy
-33.7541
eV
Raw total energy
-33.7541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.7336
Total magnetisation
2.3445
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

ScMn2 Sc

Computed at

2023-03-17 21:03:33.279555

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: agm005407545).

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 agm005407545
data_agm005407545
_cell_length_a     5.36601
_cell_length_b     5.36601
_cell_length_c     5.36601
_cell_angle_alpha  101.13128
_cell_angle_beta   101.13128
_cell_angle_gamma  127.87093
_cell_volume       109.56474
_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 0.38439 0.19656 0.58096 1.00000
  Sc2 Sc 0.19656 0.61561 0.81217 1.00000
  Sc3 Sc 0.61561 0.80344 0.41904 1.00000
  Sc4 Sc 0.80344 0.38439 0.18783 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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