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Hf3MoIr2

Alexandria ALEX

Alex-ID: agm033477215 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf3MoIr2
Alex-ID
agm033477215
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.97
ų
Cell a
7.3174
Å
Cell b
7.3174
Å
Cell c
6.5876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MoIr2
Hf
6.00 · 50.0%
Mo
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.7446
eV/atom
Corrected total energy
-125.7625
eV
Raw total energy
-125.7625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.4864
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Hf3MoIr2

Computed at

2025-01-26 07:19:01

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: agm033477215).

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 agm033477215
data_agm033477215
_cell_length_a     7.31738
_cell_length_b     7.31738
_cell_length_c     6.58756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06225
_cell_volume       211.96870
_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 0.33315 0.66685 0.25328 1.00000
  Hf2 Hf 0.00000 0.00000 0.74669 1.00000
  Hf3 Hf 0.66685 0.33315 0.74672 1.00000
  Hf4 Hf 0.33315 0.66685 0.74672 1.00000
  Hf5 Hf 0.66685 0.33315 0.25328 1.00000
  Hf6 Hf 0.00000 0.00000 0.25331 1.00000
  Mo1 Mo 0.83467 0.16533 0.50000 1.00000
  Mo2 Mo 0.16533 0.83467 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.83504 0.16496 0.00000 1.00000
  Ir4 Ir 0.16496 0.83504 0.00000 1.00000
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