Navigation

HEAS Data Platform · Materials Science Database

Re4Tc3Mo2

Alexandria ALEX

Alex-ID: agm005658338 · Space group: C2/c (#15)

Basic Information

Formula
Re4Tc3Mo2
Alex-ID
agm005658338
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.73
ų
Cell a
4.9256
Å
Cell b
7.6733
Å
Cell c
7.6733
Å
α angle
83.52
°
β angle
100.91
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Tc3Mo2
Re
8.00 · 44.4%
Tc
6.00 · 33.3%
Mo
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.1689
eV/atom
Corrected total energy
-202.0655
eV
Raw total energy
-202.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
15.9936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_369_spg15

Decomposition

ReTc3 Re24Mo5 ReMo3

Computed at

2023-06-27 11:17:16.798480

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: agm005658338).

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 agm005658338
data_agm005658338
_cell_length_a     4.92564
_cell_length_b     7.67329
_cell_length_c     7.67329
_cell_angle_alpha  83.52190
_cell_angle_beta   100.91397
_cell_angle_gamma  100.91397
_cell_volume       278.72943
_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 0.46235 0.16209 0.04013 1.00000
  Re2 Re 0.03765 0.95987 0.83791 1.00000
  Re3 Re 0.53765 0.83791 0.95987 1.00000
  Re4 Re 0.96235 0.04013 0.16209 1.00000
  Re5 Re 0.89753 0.36575 0.21115 1.00000
  Re6 Re 0.60247 0.78885 0.63425 1.00000
  Re7 Re 0.10247 0.63425 0.78885 1.00000
  Re8 Re 0.39753 0.21115 0.36575 1.00000
  Tc1 Tc 0.00210 0.29788 0.88411 1.00000
  Tc2 Tc 0.49790 0.11589 0.70212 1.00000
  Tc3 Tc 0.99790 0.70212 0.11589 1.00000
  Tc4 Tc 0.50210 0.88411 0.29788 1.00000
  Tc5 Tc 0.75000 0.46193 0.53807 1.00000
  Tc6 Tc 0.25000 0.53807 0.46193 1.00000
  Mo1 Mo 0.43548 0.52414 0.15618 1.00000
  Mo2 Mo 0.06452 0.84382 0.47586 1.00000
  Mo3 Mo 0.56452 0.47586 0.84382 1.00000
  Mo4 Mo 0.93548 0.15618 0.52414 1.00000
Get direct link