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Sc4Ta

Alexandria ALEX

Alex-ID: agm005406830 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Ta
Alex-ID
agm005406830
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.39
ų
Cell a
8.2247
Å
Cell b
8.2247
Å
Cell c
8.2247
Å
α angle
152.63
°
β angle
152.63
°
γ angle
39.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ta
Sc
4.00 · 80.0%
Ta
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6129
eV/atom
Formation energy
0.6129
eV/atom
Corrected total energy
-34.1144
eV
Raw total energy
-34.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9055
Total magnetisation
0.5961
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Ta Sc

Computed at

2023-03-17 20:47:54.534859

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: agm005406830).

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 agm005406830
data_agm005406830
_cell_length_a     8.22473
_cell_length_b     8.22473
_cell_length_c     8.22473
_cell_angle_alpha  152.62884
_cell_angle_beta   152.62884
_cell_angle_gamma  39.09569
_cell_volume       117.39470
_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 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.58855 0.58855 0.00000 1.00000
  Sc3 Sc 0.41145 0.41145 0.00000 1.00000
  Sc4 Sc 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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