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FeRe3Tc2

Alexandria ALEX

Alex-ID: agm005679250 · Space group: Pmmn (#59)

Basic Information

Formula
FeRe3Tc2
Alex-ID
agm005679250
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
171.47
ų
Cell a
4.7327
Å
Cell b
2.7354
Å
Cell c
13.2453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRe3Tc2
Fe
2.00 · 16.7%
Re
6.00 · 50.0%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-132.0494
eV
Raw total energy
-132.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.6000
Total magnetisation
1.8110
μB

Additional Information

Prototype ID

AB2C3_2337_spg59

Decomposition

Re4Tc ReTc Fe7Re6

Computed at

2023-08-17 20:50:13.777325

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: agm005679250).

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 agm005679250
data_agm005679250
_cell_length_a     4.73272
_cell_length_b     2.73536
_cell_length_c     13.24529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.46903
_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
  Fe1 Fe 0.24800 0.75000 0.25000 1.00000
  Fe2 Fe 0.75200 0.25000 0.75000 1.00000
  Re1 Re 0.76011 0.25000 0.25000 1.00000
  Re2 Re 0.23989 0.75000 0.75000 1.00000
  Re3 Re 0.57736 0.75000 0.08447 1.00000
  Re4 Re 0.57736 0.75000 0.41553 1.00000
  Re5 Re 0.42264 0.25000 0.91553 1.00000
  Re6 Re 0.42264 0.25000 0.58447 1.00000
  Tc1 Tc 0.08636 0.25000 0.08633 1.00000
  Tc2 Tc 0.08636 0.25000 0.41367 1.00000
  Tc3 Tc 0.91364 0.75000 0.91367 1.00000
  Tc4 Tc 0.91364 0.75000 0.58633 1.00000
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