Navigation

HEAS Data Platform · Materials Science Database

Re2Mo

Alexandria ALEX

Alex-ID: agm005509950 · Space group: I4_1/amd (#141)

Basic Information

Formula
Re2Mo
Alex-ID
agm005509950
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
184.05
ų
Cell a
12.1515
Å
Cell b
12.1515
Å
Cell c
12.1515
Å
α angle
161.32
°
β angle
161.32
°
γ angle
26.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Mo
Re
8.00 · 66.7%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
0.1328
eV/atom
Corrected total energy
-141.3160
eV
Raw total energy
-141.3160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

ReMo3 Re24Mo5

Computed at

2023-04-20 08:12:58

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: agm005509950).

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 agm005509950
data_agm005509950
_cell_length_a     12.15153
_cell_length_b     12.15153
_cell_length_c     12.15153
_cell_angle_alpha  161.31683
_cell_angle_beta   161.31683
_cell_angle_gamma  26.54171
_cell_volume       184.05286
_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 0.75089 0.75089 0.00000 1.00000
  Re2 Re 0.24911 0.24911 1.00000 1.00000
  Re3 Re 0.00089 0.50089 0.50000 1.00000
  Re4 Re 0.49911 0.99911 0.50000 1.00000
  Re5 Re 0.58234 0.58234 0.00000 1.00000
  Re6 Re 0.41766 0.41766 1.00000 1.00000
  Re7 Re 0.83234 0.33234 0.50000 1.00000
  Re8 Re 0.66766 0.16766 0.50000 1.00000
  Mo1 Mo 0.91875 0.91875 1.00000 1.00000
  Mo2 Mo 0.08125 0.08125 0.00000 1.00000
  Mo3 Mo 0.16875 0.66875 0.50000 1.00000
  Mo4 Mo 0.33125 0.83125 0.50000 1.00000
Get direct link