Navigation

HEAS Data Platform · Materials Science Database

Sc8Tc

Alexandria ALEX

Alex-ID: agm005504316 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc8Tc
Alex-ID
agm005504316
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.04
ų
Cell a
6.9757
Å
Cell b
6.9757
Å
Cell c
6.9757
Å
α angle
96.46
°
β angle
96.46
°
γ angle
140.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Tc
Sc
8.00 · 88.9%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-60.6473
eV
Raw total energy
-60.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7407
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Sc3Tc Sc

Computed at

2023-03-19 15:10:19.694271

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: agm005504316).

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 agm005504316
data_agm005504316
_cell_length_a     6.97566
_cell_length_b     6.97566
_cell_length_c     6.97566
_cell_angle_alpha  96.45556
_cell_angle_beta   96.45556
_cell_angle_gamma  140.81726
_cell_volume       202.03799
_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 0.65681 0.34319 0.00000 1.00000
  Sc2 Sc 0.34319 0.65681 0.00000 1.00000
  Sc3 Sc 0.31569 0.00000 0.31569 1.00000
  Sc4 Sc 0.65681 0.65681 0.31361 1.00000
  Sc5 Sc 0.00000 0.31569 0.31569 1.00000
  Sc6 Sc 0.34319 0.34319 0.68639 1.00000
  Sc7 Sc 0.68431 0.00000 0.68431 1.00000
  Sc8 Sc 0.00000 0.68431 0.68431 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link