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Sc3Ir4

Alexandria ALEX

Alex-ID: agm005488370 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc3Ir4
Alex-ID
agm005488370
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.82
ų
Cell a
10.3386
Å
Cell b
10.3386
Å
Cell c
10.3386
Å
α angle
160.60
°
β angle
160.60
°
γ angle
27.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ir4
Sc
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5759
eV/atom
Formation energy
-0.3354
eV/atom
Corrected total energy
-56.7867
eV
Raw total energy
-56.7867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

ScIr2 ScIr

Computed at

2023-03-18 01:44:24.031687

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: agm005488370).

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 agm005488370
data_agm005488370
_cell_length_a     10.33858
_cell_length_b     10.33858
_cell_length_c     10.33858
_cell_angle_alpha  160.60431
_cell_angle_beta   160.60431
_cell_angle_gamma  27.56391
_cell_volume       121.81753
_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 0.70203 0.70203 0.00000 1.00000
  Sc3 Sc 0.29797 0.29797 0.00000 1.00000
  Ir1 Ir 0.85077 0.85077 0.00000 1.00000
  Ir2 Ir 0.56579 0.56579 0.00000 1.00000
  Ir3 Ir 0.43421 0.43421 0.00000 1.00000
  Ir4 Ir 0.14923 0.14923 0.00000 1.00000
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