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ScCoTc

Alexandria ALEX

Alex-ID: agm005697484 · Space group: Imma (#74)

Basic Information

Formula
ScCoTc
Alex-ID
agm005697484
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
92.13
ų
Cell a
4.9342
Å
Cell b
5.0913
Å
Cell c
5.0913
Å
α angle
60.47
°
β angle
61.02
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCoTc
Sc
2.00 · 33.3%
Co
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.2822
eV/atom
Corrected total energy
-49.3357
eV
Raw total energy
-49.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.7678
Total magnetisation
1.4681
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ScCo2 ScTc2

Computed at

2023-06-18 09:06:10.440251

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: agm005697484).

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 agm005697484
data_agm005697484
_cell_length_a     4.93415
_cell_length_b     5.09127
_cell_length_c     5.09127
_cell_angle_alpha  60.47029
_cell_angle_beta   61.01571
_cell_angle_gamma  61.01572
_cell_volume       92.13299
_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 0.87678 0.37322 0.37322 1.00000
  Sc2 Sc 0.12322 0.62678 0.62678 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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