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ScTa2

Alexandria ALEX

Alex-ID: agm005447918 · Space group: Cmcm (#63)

Basic Information

Formula
ScTa2
Alex-ID
agm005447918
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.27
ų
Cell a
7.3853
Å
Cell b
7.3853
Å
Cell c
4.7421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa2
Sc
2.00 · 33.3%
Ta
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
0.2669
eV/atom
Corrected total energy
-58.4723
eV
Raw total energy
-58.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Ta Sc

Computed at

2023-03-21 21:02:48.571246

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: agm005447918).

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 agm005447918
data_agm005447918
_cell_length_a     7.38532
_cell_length_b     7.38532
_cell_length_c     4.74207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.03858
_cell_volume       117.26790
_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 0.90232 0.09768 0.75000 1.00000
  Sc2 Sc 0.09768 0.90232 0.25000 1.00000
  Ta1 Ta 0.57243 0.42757 0.75000 1.00000
  Ta2 Ta 0.42757 0.57243 0.25000 1.00000
  Ta3 Ta 0.23237 0.76763 0.75000 1.00000
  Ta4 Ta 0.76763 0.23237 0.25000 1.00000
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