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Sc2TaGa2Ir5

Alexandria ALEX

Alex-ID: agm005140802 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2TaGa2Ir5
Alex-ID
agm005140802
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
327.86
ų
Cell a
3.6545
Å
Cell b
9.4717
Å
Cell c
9.4717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TaGa2Ir5
Sc
4.00 · 20.0%
Ta
2.00 · 10.0%
Ga
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.6964
eV/atom
Corrected total energy
-163.6864
eV
Raw total energy
-163.6863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
12.0937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

ScGaIr TaIr3

Computed at

2022-07-15 03:44:39.689860

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: agm005140802).

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 agm005140802
data_agm005140802
_cell_length_a     3.65453
_cell_length_b     9.47169
_cell_length_c     9.47169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.85897
_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 0.67169 0.17169 1.00000
  Sc2 Sc 0.00000 0.32831 0.82831 1.00000
  Sc3 Sc 0.00000 0.17169 0.32831 1.00000
  Sc4 Sc 0.00000 0.82831 0.67169 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12620 0.62620 1.00000
  Ga2 Ga 0.00000 0.87380 0.37380 1.00000
  Ga3 Ga 0.00000 0.62620 0.87380 1.00000
  Ga4 Ga 0.00000 0.37380 0.12620 1.00000
  Ir1 Ir 0.50000 0.20211 0.06775 1.00000
  Ir2 Ir 0.50000 0.79789 0.93225 1.00000
  Ir3 Ir 0.50000 0.06775 0.79789 1.00000
  Ir4 Ir 0.50000 0.70211 0.43225 1.00000
  Ir5 Ir 0.50000 0.93225 0.20211 1.00000
  Ir6 Ir 0.50000 0.29789 0.56775 1.00000
  Ir7 Ir 0.50000 0.56775 0.70211 1.00000
  Ir8 Ir 0.50000 0.43225 0.29789 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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