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ScTa2I

Alexandria ALEX

Alex-ID: agm002887293 · Space group: I-42d (#122)

Basic Information

Formula
ScTa2I
Alex-ID
agm002887293
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
174.66
ų
Cell a
4.0575
Å
Cell b
4.0575
Å
Cell c
10.9901
Å
α angle
79.36
°
β angle
79.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa2I
I
2.00 · 25.0%
Sc
2.00 · 25.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0544
eV/atom
Formation energy
0.6319
eV/atom
Corrected total energy
-58.1185
eV
Raw total energy
-58.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Sc2I3 Sc Ta

Computed at

2016-12-17 16:15:50

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: agm002887293).

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 agm002887293
data_agm002887293
_cell_length_a     4.05749
_cell_length_b     4.05749
_cell_length_c     10.99008
_cell_angle_alpha  79.36230
_cell_angle_beta   79.36230
_cell_angle_gamma  90.00000
_cell_volume       174.65795
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.62226 0.12500 0.25000 1.00000
  Ta2 Ta 0.12774 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.37774 0.75000 1.00000
  Ta4 Ta 0.87500 0.87226 0.75000 1.00000
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