Navigation

HEAS Data Platform · Materials Science Database

Co(ReMo)2

Alexandria ALEX

Alex-ID: agm005409379 · Space group: I4/mmm (#139)

Basic Information

Formula
Co(ReMo)2
Alex-ID
agm005409379
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.32
ų
Cell a
7.1862
Å
Cell b
7.1862
Å
Cell c
7.1862
Å
α angle
151.69
°
β angle
151.69
°
γ angle
40.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(ReMo)2
Co
1.00 · 20.0%
Re
2.00 · 40.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9620
eV/atom
Formation energy
0.9264
eV/atom
Corrected total energy
-49.0504
eV
Raw total energy
-49.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6731
Total magnetisation
1.9126
μB

Additional Information

Prototype ID

AB2C2_581_spg139

Decomposition

CoRe CoRe3 Mo

Computed at

2023-03-17 12:40:51.230086

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: agm005409379).

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 agm005409379
data_agm005409379
_cell_length_a     7.18623
_cell_length_b     7.18623
_cell_length_c     7.18623
_cell_angle_alpha  151.68515
_cell_angle_beta   151.68515
_cell_angle_gamma  40.47327
_cell_volume       83.32175
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.58988 0.58988 0.00000 1.00000
  Mo2 Mo 0.41012 0.41012 0.00000 1.00000
Get direct link