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ScTc4

Alexandria ALEX

Alex-ID: agm005411270 · Space group: I4/mmm (#139)

Basic Information

Formula
ScTc4
Alex-ID
agm005411270
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.67
ų
Cell a
5.9085
Å
Cell b
5.9085
Å
Cell c
5.9085
Å
α angle
138.20
°
β angle
138.20
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTc4
Sc
1.00 · 20.0%
Tc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3153
eV/atom
Formation energy
0.1110
eV/atom
Corrected total energy
-47.2407
eV
Raw total energy
-47.2407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Sc5Tc24 ScTc2

Computed at

2023-03-17 20:55:57.810111

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: agm005411270).

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 agm005411270
data_agm005411270
_cell_length_a     5.90854
_cell_length_b     5.90854
_cell_length_c     5.90854
_cell_angle_alpha  138.19576
_cell_angle_beta   138.19576
_cell_angle_gamma  60.60331
_cell_volume       90.67459
_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
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.61941 0.61941 0.00000 1.00000
  Tc3 Tc 0.38059 0.38059 0.00000 1.00000
  Tc4 Tc 0.75000 0.25000 0.50000 1.00000
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