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ScTc8

Alexandria ALEX

Alex-ID: agm005502872 · Space group: I4/mmm (#139)

Basic Information

Formula
ScTc8
Alex-ID
agm005502872
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.74
ų
Cell a
6.2246
Å
Cell b
6.2246
Å
Cell c
6.2246
Å
α angle
95.90
°
β angle
95.90
°
γ angle
142.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTc8
Sc
1.00 · 11.1%
Tc
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-89.1245
eV
Raw total energy
-89.1245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4819
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Sc5Tc24 Tc

Computed at

2023-03-19 15:12:12.620331

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: agm005502872).

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 agm005502872
data_agm005502872
_cell_length_a     6.22458
_cell_length_b     6.22458
_cell_length_c     6.22458
_cell_angle_alpha  95.89877
_cell_angle_beta   95.89877
_cell_angle_gamma  142.60406
_cell_volume       138.73928
_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 0.68194 0.68194 0.36388 1.00000
  Tc2 Tc 0.31806 0.31806 0.63612 1.00000
  Tc3 Tc 0.00000 0.34638 0.34638 1.00000
  Tc4 Tc 0.31806 0.68194 0.00000 1.00000
  Tc5 Tc 0.65362 0.00000 0.65362 1.00000
  Tc6 Tc 0.68194 0.31806 0.00000 1.00000
  Tc7 Tc 0.00000 0.65362 0.65362 1.00000
  Tc8 Tc 0.34638 0.00000 0.34638 1.00000
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