Navigation

HEAS Data Platform · Materials Science Database

In4ReMo

Alexandria ALEX

Alex-ID: agm005458336 · Space group: F-43m (#216)

Basic Information

Formula
In4ReMo
Alex-ID
agm005458336
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
123.03
ų
Cell a
5.5827
Å
Cell b
5.5827
Å
Cell c
5.5827
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4ReMo
In
4.00 · 66.7%
Re
1.00 · 16.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2170
eV/atom
Formation energy
1.2143
eV/atom
Corrected total energy
-27.0717
eV
Raw total energy
-27.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3584
Total magnetisation
3.2498
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ReMo3 Re24Mo5 In

Computed at

2023-03-21 15:07:15.925693

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: agm005458336).

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 agm005458336
data_agm005458336
_cell_length_a     5.58274
_cell_length_b     5.58274
_cell_length_c     5.58274
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       123.03466
_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
  In1 In 0.87490 0.37503 0.37503 1.00000
  In2 In 0.37503 0.37503 0.87490 1.00000
  In3 In 0.37503 0.87490 0.37503 1.00000
  In4 In 0.37503 0.37503 0.37503 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.75000 0.75000 0.75000 1.00000
Get direct link