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ScTa5

Alexandria ALEX

Alex-ID: agm005447919 · Space group: Cm (#8)

Basic Information

Formula
ScTa5
Alex-ID
agm005447919
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
114.40
ų
Cell a
5.8332
Å
Cell b
5.8332
Å
Cell c
7.4523
Å
α angle
77.88
°
β angle
77.88
°
γ angle
27.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa5
Sc
1.00 · 16.7%
Ta
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
0.2301
eV/atom
Corrected total energy
-64.2141
eV
Raw total energy
-64.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
7.7893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Ta Sc

Computed at

2023-03-21 21:00:54.320041

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: agm005447919).

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 agm005447919
data_agm005447919
_cell_length_a     5.83324
_cell_length_b     5.83324
_cell_length_c     7.45234
_cell_angle_alpha  77.88127
_cell_angle_beta   77.88127
_cell_angle_gamma  27.51937
_cell_volume       114.39598
_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 0.00889 0.00889 0.98182 1.00000
  Ta1 Ta 0.60121 0.60121 0.30099 1.00000
  Ta2 Ta 0.34376 0.34376 0.31226 1.00000
  Ta3 Ta 0.93522 0.93522 0.63095 1.00000
  Ta4 Ta 0.67924 0.67924 0.64296 1.00000
  Ta5 Ta 0.26501 0.26501 0.96436 1.00000
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