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Re4Mo3

Alexandria ALEX

Alex-ID: agm005485359 · Space group: I4/mmm (#139)

Basic Information

Formula
Re4Mo3
Alex-ID
agm005485359
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.86
ų
Cell a
11.1954
Å
Cell b
11.1954
Å
Cell c
11.1954
Å
α angle
163.90
°
β angle
163.90
°
γ angle
22.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Mo3
Re
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
0.1451
eV/atom
Corrected total energy
-81.2700
eV
Raw total energy
-81.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.3864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

ReMo3 Re24Mo5

Computed at

2023-03-18 00:37:56.291332

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: agm005485359).

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 agm005485359
data_agm005485359
_cell_length_a     11.19537
_cell_length_b     11.19537
_cell_length_c     11.19537
_cell_angle_alpha  163.90253
_cell_angle_beta   163.90253
_cell_angle_gamma  22.84141
_cell_volume       107.85523
_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 0.14394 0.14394 0.00000 1.00000
  Re2 Re 0.42966 0.42966 0.00000 1.00000
  Re3 Re 0.57034 0.57034 0.00000 1.00000
  Re4 Re 0.85606 0.85606 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.28621 0.28621 0.00000 1.00000
  Mo3 Mo 0.71379 0.71379 0.00000 1.00000
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