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Sc2Mn3Tc

Alexandria ALEX

Alex-ID: agm005685643 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Mn3Tc
Alex-ID
agm005685643
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.24
ų
Cell a
5.0646
Å
Cell b
5.0646
Å
Cell c
4.9716
Å
α angle
89.90
°
β angle
119.42
°
γ angle
121.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn3Tc
Sc
2.00 · 33.3%
Mn
3.00 · 50.0%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-51.5305
eV
Raw total energy
-51.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.2665
Total magnetisation
1.5387
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sc2Mn3Tc

Computed at

2023-08-24 18:19:37.527582

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: agm005685643).

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 agm005685643
data_agm005685643
_cell_length_a     5.06456
_cell_length_b     5.06456
_cell_length_c     4.97165
_cell_angle_alpha  89.89673
_cell_angle_beta   119.41592
_cell_angle_gamma  121.30767
_cell_volume       89.23522
_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 0.74994 0.37626 0.12621 1.00000
  Sc2 Sc 0.25006 0.62374 0.87379 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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