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Sc2MnSi2Tc5

Alexandria ALEX

Alex-ID: agm005133496 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2MnSi2Tc5
Alex-ID
agm005133496
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
306.14
ų
Cell a
3.3001
Å
Cell b
9.6317
Å
Cell c
9.6317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnSi2Tc5
Sc
4.00 · 20.0%
Mn
2.00 · 10.0%
Si
4.00 · 20.0%
Tc
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.3330
eV/atom
Corrected total energy
-175.6766
eV
Raw total energy
-175.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3592
Total magnetisation
3.7628
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ScSiTc Sc5Tc24 Mn2Tc Sc2Si4Tc3

Computed at

2022-07-15 05:19:48.823356

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: agm005133496).

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 agm005133496
data_agm005133496
_cell_length_a     3.30007
_cell_length_b     9.63166
_cell_length_c     9.63166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.14405
_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 0.66846 0.16846 1.00000
  Sc2 Sc 0.00000 0.33154 0.83154 1.00000
  Sc3 Sc 0.00000 0.16846 0.33154 1.00000
  Sc4 Sc 0.00000 0.83154 0.66846 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.13117 0.63117 1.00000
  Si2 Si 0.00000 0.86883 0.36883 1.00000
  Si3 Si 0.00000 0.63117 0.86883 1.00000
  Si4 Si 0.00000 0.36883 0.13117 1.00000
  Tc1 Tc 0.50000 0.19357 0.06595 1.00000
  Tc2 Tc 0.50000 0.80643 0.93405 1.00000
  Tc3 Tc 0.50000 0.06595 0.80643 1.00000
  Tc4 Tc 0.50000 0.69357 0.43405 1.00000
  Tc5 Tc 0.50000 0.93405 0.19357 1.00000
  Tc6 Tc 0.50000 0.30643 0.56595 1.00000
  Tc7 Tc 0.50000 0.56595 0.69357 1.00000
  Tc8 Tc 0.50000 0.43405 0.30643 1.00000
  Tc9 Tc 0.50000 0.50000 0.00000 1.00000
  Tc10 Tc 0.50000 0.00000 0.50000 1.00000
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