Navigation

HEAS Data Platform · Materials Science Database

Hf2ScIr2

Alexandria ALEX

Alex-ID: agm014200735 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2ScIr2
Alex-ID
agm014200735
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.31
ų
Cell a
8.7107
Å
Cell b
8.7107
Å
Cell c
8.7107
Å
α angle
158.30
°
β angle
158.30
°
γ angle
30.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ScIr2
Hf
2.00 · 40.0%
Sc
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.8230
eV/atom
Corrected total energy
-48.0753
eV
Raw total energy
-48.0753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_557_spg2

Decomposition

Hf2Sc2Ir3 Hf5Ir3 HfScIr

Computed at

2025-04-15 02:51:03

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: agm014200735).

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 agm014200735
data_agm014200735
_cell_length_a     8.71073
_cell_length_b     8.71073
_cell_length_c     8.71073
_cell_angle_alpha  158.29850
_cell_angle_beta   158.29850
_cell_angle_gamma  30.87981
_cell_volume       90.31010
_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
  Hf1 Hf 0.80918 0.80918 0.00000 1.00000
  Hf2 Hf 0.19082 0.19082 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.59602 0.59602 0.00000 1.00000
  Ir2 Ir 0.40398 0.40398 0.00000 1.00000
Get direct link