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NaHfZr2

Alexandria ALEX

Alex-ID: agm002866476 · Space group: I-42d (#122)

Basic Information

Formula
NaHfZr2
Alex-ID
agm002866476
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
192.76
ų
Cell a
4.2658
Å
Cell b
4.2658
Å
Cell c
11.0140
Å
α angle
78.83
°
β angle
78.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHfZr2
Na
2.00 · 25.0%
Hf
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9040
eV/atom
Formation energy
0.8888
eV/atom
Corrected total energy
-49.6272
eV
Raw total energy
-49.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
10.5590
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

HfZr2 Na

Computed at

2016-12-11 23:49:07

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: agm002866476).

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 agm002866476
data_agm002866476
_cell_length_a     4.26581
_cell_length_b     4.26581
_cell_length_c     11.01399
_cell_angle_alpha  78.83390
_cell_angle_beta   78.83390
_cell_angle_gamma  90.00000
_cell_volume       192.75994
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.63462 0.12500 0.25000 1.00000
  Zr2 Zr 0.11538 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.36538 0.75000 1.00000
  Zr4 Zr 0.87500 0.88462 0.75000 1.00000
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