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Sc3Ti2Mn7

Alexandria ALEX

Alex-ID: agm025792018 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Ti2Mn7
Alex-ID
agm025792018
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.27
ų
Cell a
5.0503
Å
Cell b
5.0503
Å
Cell c
8.3703
Å
α angle
72.41
°
β angle
107.59
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ti2Mn7
Sc
3.00 · 25.0%
Ti
2.00 · 16.7%
Mn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.0467
eV/atom
Corrected total energy
-99.5319
eV
Raw total energy
-99.5319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.3496
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

TiMn2 Sc ScMn2

Computed at

2025-05-17 12:06:33

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: agm025792018).

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 agm025792018
data_agm025792018
_cell_length_a     5.05032
_cell_length_b     5.05032
_cell_length_c     8.37034
_cell_angle_alpha  72.40825
_cell_angle_beta   107.59175
_cell_angle_gamma  119.99516
_cell_volume       173.27216
_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 0.85790 0.14210 0.57381 1.00000
  Sc3 Sc 0.14210 0.85790 0.42619 1.00000
  Ti1 Ti 0.66343 0.33657 0.99041 1.00000
  Ti2 Ti 0.33657 0.66343 0.00959 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.40787 0.59213 0.73858 1.00000
  Mn3 Mn 0.40777 0.07748 0.73840 1.00000
  Mn4 Mn 0.92252 0.59223 0.73840 1.00000
  Mn5 Mn 0.59213 0.40787 0.26142 1.00000
  Mn6 Mn 0.07748 0.40777 0.26160 1.00000
  Mn7 Mn 0.59223 0.92252 0.26160 1.00000
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