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Sc3Ta4

Alexandria ALEX

Alex-ID: agm005486296 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc3Ta4
Alex-ID
agm005486296
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.04
ų
Cell a
12.3941
Å
Cell b
12.3941
Å
Cell c
12.3941
Å
α angle
163.86
°
β angle
163.86
°
γ angle
22.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ta4
Sc
3.00 · 42.9%
Ta
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
0.1306
eV/atom
Corrected total energy
-65.4907
eV
Raw total energy
-65.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ta Sc

Computed at

2023-03-18 02:16:33.101976

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: agm005486296).

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 agm005486296
data_agm005486296
_cell_length_a     12.39415
_cell_length_b     12.39415
_cell_length_c     12.39415
_cell_angle_alpha  163.86334
_cell_angle_beta   163.86334
_cell_angle_gamma  22.89740
_cell_volume       147.03840
_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
  Sc2 Sc 0.70265 0.70265 0.00000 1.00000
  Sc3 Sc 0.29735 0.29735 0.00000 1.00000
  Ta1 Ta 0.87087 0.87087 0.00000 1.00000
  Ta2 Ta 0.57758 0.57758 0.00000 1.00000
  Ta3 Ta 0.42242 0.42242 0.00000 1.00000
  Ta4 Ta 0.12913 0.12913 0.00000 1.00000
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