Navigation

HEAS Data Platform · Materials Science Database

MoIr4

Alexandria ALEX

Alex-ID: agm005407550 · Space group: I4/mmm (#139)

Basic Information

Formula
MoIr4
Alex-ID
agm005407550
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.06
ų
Cell a
6.7705
Å
Cell b
6.7705
Å
Cell c
6.7705
Å
α angle
149.01
°
β angle
149.01
°
γ angle
44.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIr4
Mo
1.00 · 20.0%
Ir
4.00 · 80.0%

Energy & Stability

Energy above hull
0.7145
eV/atom
Formation energy
0.4458
eV/atom
Corrected total energy
-44.0463
eV
Raw total energy
-44.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3485
Total magnetisation
0.2463
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

MoIr3 Ir

Computed at

2023-03-17 18:21:22.223281

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: agm005407550).

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 agm005407550
data_agm005407550
_cell_length_a     6.77051
_cell_length_b     6.77051
_cell_length_c     6.77051
_cell_angle_alpha  149.00560
_cell_angle_beta   149.00560
_cell_angle_gamma  44.40307
_cell_volume       82.05684
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.59795 0.59795 0.00000 1.00000
  Ir3 Ir 0.40205 0.40205 0.00000 1.00000
  Ir4 Ir 0.75000 0.25000 0.50000 1.00000
Get direct link