Navigation

HEAS Data Platform · Materials Science Database

MoIrPd

Alexandria ALEX

Alex-ID: agm005702238 · Space group: Cmcm (#63)

Basic Information

Formula
MoIrPd
Alex-ID
agm005702238
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
90.88
ų
Cell a
3.9070
Å
Cell b
3.9202
Å
Cell c
6.2486
Å
α angle
108.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIrPd
Mo
2.00 · 33.3%
Ir
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-50.5312
eV
Raw total energy
-50.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

MoPd8 MoIr MoIr2

Computed at

2023-06-17 20:40:27.535716

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: agm005702238).

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 agm005702238
data_agm005702238
_cell_length_a     3.90705
_cell_length_b     3.92018
_cell_length_c     6.24863
_cell_angle_alpha  108.28130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.87552
_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 0.25000 0.07874 0.15748 1.00000
  Mo2 Mo 0.75000 0.92126 0.84252 1.00000
  Ir1 Ir 0.25000 0.42269 0.84539 1.00000
  Ir2 Ir 0.75000 0.57731 0.15461 1.00000
  Pd1 Pd 0.25000 0.74844 0.49688 1.00000
  Pd2 Pd 0.75000 0.25156 0.50312 1.00000
Get direct link