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Zr3Fe2Re7

Alexandria ALEX

Alex-ID: agm024395704 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Fe2Re7
Alex-ID
agm024395704
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.84
ų
Cell a
9.0210
Å
Cell b
9.0210
Å
Cell c
9.0210
Å
α angle
33.75
°
β angle
33.75
°
γ angle
33.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Fe2Re7
Zr
3.00 · 25.0%
Fe
2.00 · 16.7%
Re
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-131.5477
eV
Raw total energy
-131.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.9955
Total magnetisation
3.7172
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Fe7Re6 Fe ZrRe2

Computed at

2025-05-16 04:09:47

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: agm024395704).

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 agm024395704
data_agm024395704
_cell_length_a     9.02102
_cell_length_b     9.02102
_cell_length_c     9.02102
_cell_angle_alpha  33.74531
_cell_angle_beta   33.74531
_cell_angle_gamma  33.74531
_cell_volume       201.84394
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.14204 0.14204 0.14204 1.00000
  Zr3 Zr 0.85796 0.85796 0.85796 1.00000
  Fe1 Fe 0.33578 0.33578 0.33578 1.00000
  Fe2 Fe 0.66422 0.66422 0.66422 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.07459 0.58515 0.58515 1.00000
  Re3 Re 0.58515 0.58515 0.07459 1.00000
  Re4 Re 0.58515 0.07459 0.58515 1.00000
  Re5 Re 0.92541 0.41485 0.41485 1.00000
  Re6 Re 0.41485 0.92541 0.41485 1.00000
  Re7 Re 0.41485 0.41485 0.92541 1.00000
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