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Re4Tc2Mo

Alexandria ALEX

Alex-ID: agm005920175 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Re4Tc2Mo
Alex-ID
agm005920175
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.86
ų
Cell a
4.2903
Å
Cell b
7.4840
Å
Cell c
4.2854
Å
α angle
124.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Tc2Mo
Re
4.00 · 57.1%
Tc
2.00 · 28.6%
Mo
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3995
eV/atom
Formation energy
0.3910
eV/atom
Corrected total energy
-78.6183
eV
Raw total energy
-78.6183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.4446
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_114_spg123

Decomposition

ReTc3 Re24Mo5 ReMo3

Computed at

2023-10-13 20:17:07

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: agm005920175).

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 agm005920175
data_agm005920175
_cell_length_a     4.29028
_cell_length_b     7.48397
_cell_length_c     4.28536
_cell_angle_alpha  124.89265
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       112.85947
_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 0.49999 0.26705 0.26673 1.00000
  Re2 Re 0.49999 0.73295 0.73327 1.00000
  Re3 Re 0.00002 0.26689 0.76701 1.00000
  Re4 Re 0.00002 0.73311 0.23299 1.00000
  Tc1 Tc 0.99998 0.50000 0.50000 1.00000
  Tc2 Tc 0.50001 0.00000 0.50000 1.00000
  Mo1 Mo 0.99999 0.00000 0.00000 1.00000
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