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NaZrFe2

Alexandria ALEX

Alex-ID: agm002866232 · Space group: I-42d (#122)

Basic Information

Formula
NaZrFe2
Alex-ID
agm002866232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.32
ų
Cell a
7.1566
Å
Cell b
7.1566
Å
Cell c
5.7639
Å
α angle
51.62
°
β angle
51.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZrFe2
Na
2.00 · 25.0%
Fe
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0807
eV/atom
Formation energy
0.8685
eV/atom
Corrected total energy
-46.6368
eV
Raw total energy
-46.6368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8564
Total magnetisation
7.0319
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na ZrFe2

Computed at

2017-01-20 23:28:01

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: agm002866232).

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 agm002866232
data_agm002866232
_cell_length_a     7.15656
_cell_length_b     7.15656
_cell_length_c     5.76387
_cell_angle_alpha  51.62453
_cell_angle_beta   51.62453
_cell_angle_gamma  90.00000
_cell_volume       141.32353
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.62539 0.12500 0.25000 1.00000
  Fe2 Fe 0.12461 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.37461 0.75000 1.00000
  Fe4 Fe 0.87500 0.87539 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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