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MoIr

Alexandria ALEX

Alex-ID: agm004463085 · Space group: Pnma (#62)

Basic Information

Formula
MoIr
Alex-ID
agm004463085
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
240.63
ų
Cell a
9.6731
Å
Cell b
4.4472
Å
Cell c
5.5936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIr
Mo
8.00 · 50.0%
Ir
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-162.1278
eV
Raw total energy
-162.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
16.2653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1733_spg59

Decomposition

MoIr

Computed at

2022-05-30 09:15:39.980421

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: agm004463085).

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 agm004463085
data_agm004463085
_cell_length_a     9.67314
_cell_length_b     4.44724
_cell_length_c     5.59363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.63111
_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 0.33281 0.25000 0.49748 1.00000
  Mo2 Mo 0.83281 0.25000 0.00252 1.00000
  Mo3 Mo 0.66719 0.75000 0.50252 1.00000
  Mo4 Mo 0.16719 0.75000 0.99748 1.00000
  Mo5 Mo 0.08048 0.25000 0.25002 1.00000
  Mo6 Mo 0.58048 0.25000 0.24998 1.00000
  Mo7 Mo 0.91952 0.75000 0.74998 1.00000
  Mo8 Mo 0.41952 0.75000 0.75002 1.00000
  Ir1 Ir 0.33227 0.25000 0.99549 1.00000
  Ir2 Ir 0.83227 0.25000 0.50451 1.00000
  Ir3 Ir 0.66773 0.75000 0.00451 1.00000
  Ir4 Ir 0.16773 0.75000 0.49549 1.00000
  Ir5 Ir 0.08148 0.25000 0.75511 1.00000
  Ir6 Ir 0.58148 0.25000 0.74489 1.00000
  Ir7 Ir 0.91852 0.75000 0.24489 1.00000
  Ir8 Ir 0.41852 0.75000 0.25511 1.00000
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