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Mo3Ir4

Alexandria ALEX

Alex-ID: agm005487058 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo3Ir4
Alex-ID
agm005487058
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.16
ų
Cell a
10.1411
Å
Cell b
10.1411
Å
Cell c
10.1411
Å
α angle
161.21
°
β angle
161.21
°
γ angle
26.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Ir4
Mo
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3976
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-67.4564
eV
Raw total energy
-67.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
6.5035
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

MoIr MoIr2

Computed at

2023-03-18 00:01:19.929205

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: agm005487058).

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 agm005487058
data_agm005487058
_cell_length_a     10.14113
_cell_length_b     10.14113
_cell_length_c     10.14113
_cell_angle_alpha  161.21053
_cell_angle_beta   161.21053
_cell_angle_gamma  26.69419
_cell_volume       108.15723
_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
  Mo2 Mo 0.70809 0.70809 0.00000 1.00000
  Mo3 Mo 0.29191 0.29191 0.00000 1.00000
  Ir1 Ir 0.85421 0.85421 0.00000 1.00000
  Ir2 Ir 0.56963 0.56963 0.00000 1.00000
  Ir3 Ir 0.43037 0.43037 0.00000 1.00000
  Ir4 Ir 0.14579 0.14579 0.00000 1.00000
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