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Zr2Fe7

Alexandria ALEX

Alex-ID: agm007806659 · Space group: P-31m (#162)

Basic Information

Formula
Zr2Fe7
Alex-ID
agm007806659
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
126.18
ų
Cell a
4.8576
Å
Cell b
4.8576
Å
Cell c
6.1749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Fe7
Zr
2.00 · 22.2%
Fe
7.00 · 77.8%

Energy & Stability

Energy above hull
0.4348
eV/atom
Formation energy
0.2462
eV/atom
Corrected total energy
-74.1191
eV
Raw total energy
-74.1191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.4674
Total magnetisation
14.3956
μB

Additional Information

Prototype ID

A2B7_40_spg12

Decomposition

ZrFe2 Fe

Computed at

2024-06-24 11:55:39.154174

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: agm007806659).

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 agm007806659
data_agm007806659
_cell_length_a     4.85759
_cell_length_b     4.85759
_cell_length_c     6.17487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.18294
_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 0.33333 0.66667 0.00000 1.00000
  Zr2 Zr 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.67691 0.00000 0.35117 1.00000
  Fe3 Fe 0.00000 0.67691 0.35117 1.00000
  Fe4 Fe 0.32309 0.32309 0.35117 1.00000
  Fe5 Fe 0.00000 0.32309 0.64883 1.00000
  Fe6 Fe 0.32309 0.00000 0.64883 1.00000
  Fe7 Fe 0.67691 0.67691 0.64883 1.00000
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