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Re4Mo2Ir3

Alexandria ALEX

Alex-ID: agm005658175 · Space group: C2/c (#15)

Basic Information

Formula
Re4Mo2Ir3
Alex-ID
agm005658175
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.68
ų
Cell a
5.1272
Å
Cell b
7.5911
Å
Cell c
7.5911
Å
α angle
107.05
°
β angle
95.58
°
γ angle
95.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Mo2Ir3
Re
8.00 · 44.4%
Mo
4.00 · 22.2%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.4254
eV/atom
Formation energy
0.1794
eV/atom
Corrected total energy
-192.8463
eV
Raw total energy
-192.8463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
12.4848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_694_spg15

Decomposition

MoIr Re3Ir Mo

Computed at

2023-06-27 10:54:31.469921

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: agm005658175).

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 agm005658175
data_agm005658175
_cell_length_a     5.12724
_cell_length_b     7.59114
_cell_length_c     7.59112
_cell_angle_alpha  107.04948
_cell_angle_beta   95.57552
_cell_angle_gamma  95.57555
_cell_volume       278.67544
_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
  Re1 Re 0.55757 0.17677 0.02043 1.00000
  Re2 Re 0.94243 0.97957 0.82323 1.00000
  Re3 Re 0.44243 0.82323 0.97957 1.00000
  Re4 Re 0.05757 0.02043 0.17677 1.00000
  Re5 Re 0.86312 0.36009 0.37085 1.00000
  Re6 Re 0.63688 0.62915 0.63991 1.00000
  Re7 Re 0.13688 0.63991 0.62915 1.00000
  Re8 Re 0.36312 0.37085 0.36009 1.00000
  Mo1 Mo 0.65809 0.55281 0.16459 1.00000
  Mo2 Mo 0.84191 0.83541 0.44719 1.00000
  Mo3 Mo 0.34191 0.44719 0.83541 1.00000
  Mo4 Mo 0.15809 0.16459 0.55281 1.00000
  Ir1 Ir 0.05772 0.33426 0.05588 1.00000
  Ir2 Ir 0.44228 0.94412 0.66574 1.00000
  Ir3 Ir 0.94228 0.66574 0.94412 1.00000
  Ir4 Ir 0.55772 0.05588 0.33426 1.00000
  Ir5 Ir 0.75000 0.28456 0.71544 1.00000
  Ir6 Ir 0.25000 0.71544 0.28456 1.00000
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