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Sc5Mn4

Alexandria ALEX

Alex-ID: agm005502895 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5Mn4
Alex-ID
agm005502895
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.91
ų
Cell a
6.5260
Å
Cell b
6.5260
Å
Cell c
6.5260
Å
α angle
96.61
°
β angle
96.61
°
γ angle
140.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Mn4
Sc
5.00 · 55.6%
Mn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
0.1841
eV/atom
Corrected total energy
-66.6791
eV
Raw total energy
-66.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.0128
Total magnetisation
10.4872
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

ScMn2 Sc

Computed at

2023-03-19 15:08:00.211015

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: agm005502895).

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 agm005502895
data_agm005502895
_cell_length_a     6.52605
_cell_length_b     6.52605
_cell_length_c     6.52605
_cell_angle_alpha  96.61182
_cell_angle_beta   96.61182
_cell_angle_gamma  140.32839
_cell_volume       166.90585
_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
  Sc2 Sc 0.67655 0.67655 0.35310 1.00000
  Sc3 Sc 0.32345 0.67655 0.00000 1.00000
  Sc4 Sc 0.67655 0.32345 0.00000 1.00000
  Sc5 Sc 0.32345 0.32345 0.64690 1.00000
  Mn1 Mn 0.64968 0.00000 0.64968 1.00000
  Mn2 Mn 0.35032 0.00000 0.35032 1.00000
  Mn3 Mn 0.00000 0.64968 0.64968 1.00000
  Mn4 Mn 0.00000 0.35032 0.35032 1.00000
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