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Mo2Ir3

Alexandria ALEX

Alex-ID: agm005506910 · Space group: Fdd2 (#43)

Basic Information

Formula
Mo2Ir3
Alex-ID
agm005506910
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
151.93
ų
Cell a
8.1835
Å
Cell b
7.0923
Å
Cell c
5.3121
Å
α angle
81.18
°
β angle
58.92
°
γ angle
39.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Ir3
Mo
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.1498
eV/atom
Corrected total energy
-97.9883
eV
Raw total energy
-97.9883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0761
eV
DOS at Fermi level
6.9552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

MoIr MoIr2

Computed at

2023-03-20 11:13:41.132838

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: agm005506910).

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 agm005506910
data_agm005506910
_cell_length_a     8.18347
_cell_length_b     7.09225
_cell_length_c     5.31207
_cell_angle_alpha  81.18344
_cell_angle_beta   58.91641
_cell_angle_gamma  39.90015
_cell_volume       151.92745
_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 0.36868 0.53303 0.19915 1.00000
  Mo2 Mo 0.89914 0.19915 0.53303 1.00000
  Mo3 Mo 0.71697 0.88132 0.35086 1.00000
  Mo4 Mo 0.05085 0.35086 0.88132 1.00000
  Ir1 Ir 0.34494 0.45393 0.73874 1.00000
  Ir2 Ir 0.46239 0.73874 0.45393 1.00000
  Ir3 Ir 0.79607 0.90506 0.78761 1.00000
  Ir4 Ir 0.51126 0.78761 0.90506 1.00000
  Ir5 Ir 0.92485 0.07515 0.07515 1.00000
  Ir6 Ir 0.17485 0.32515 0.32515 1.00000
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