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Hf2ZrN

Alexandria ALEX

Alex-ID: agm005603393 · Space group: Pnna (#52)

Basic Information

Formula
Hf2ZrN
Alex-ID
agm005603393
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
285.67
ų
Cell a
5.6180
Å
Cell b
5.1778
Å
Cell c
9.8207
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrN
Hf
8.00 · 50.0%
Zr
4.00 · 25.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.0342
eV/atom
Corrected total energy
-162.1764
eV
Raw total energy
-162.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
8.6403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1347_spg52

Decomposition

Zr2N Hf3N Zr

Computed at

2023-07-13 05:08:59.486866

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: agm005603393).

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 agm005603393
data_agm005603393
_cell_length_a     5.61804
_cell_length_b     5.17776
_cell_length_c     9.82067
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00805
_cell_angle_gamma  89.99994
_cell_volume       285.67203
_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
  Hf1 Hf 0.92438 0.74639 0.07889 1.00000
  Hf2 Hf 0.07562 0.25361 0.92111 1.00000
  Hf3 Hf 0.57562 0.24639 0.42111 1.00000
  Hf4 Hf 0.42438 0.75361 0.57889 1.00000
  Hf5 Hf 0.42433 0.74640 0.92110 1.00000
  Hf6 Hf 0.57567 0.25360 0.07890 1.00000
  Hf7 Hf 0.07567 0.24640 0.57890 1.00000
  Hf8 Hf 0.92433 0.75360 0.42110 1.00000
  Zr1 Zr 0.59417 0.24993 0.75000 1.00000
  Zr2 Zr 0.40583 0.75007 0.25000 1.00000
  Zr3 Zr 0.90584 0.74993 0.75000 1.00000
  Zr4 Zr 0.09416 0.25007 0.25000 1.00000
  N1 N 0.24994 0.99998 0.42181 1.00000
  N2 N 0.75006 0.00002 0.57819 1.00000
  N3 N 0.25006 0.49998 0.07819 1.00000
  N4 N 0.74994 0.50002 0.92181 1.00000
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