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Hf2ZrP2

Alexandria ALEX

Alex-ID: agm003401005 · Space group: C2/c (#15)

Basic Information

Formula
Hf2ZrP2
Alex-ID
agm003401005
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
198.82
ų
Cell a
6.6251
Å
Cell b
6.6251
Å
Cell c
5.1541
Å
α angle
108.06
°
β angle
108.06
°
γ angle
96.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrP2
Hf
4.00 · 40.0%
Zr
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3794
eV/atom
Formation energy
-0.8095
eV/atom
Corrected total energy
-86.6449
eV
Raw total energy
-86.6449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0953
eV
DOS at Fermi level
6.4861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1418_spg74

Decomposition

Zr3P2 Hf3P2

Computed at

2022-02-11 18:10:40.882642

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: agm003401005).

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 agm003401005
data_agm003401005
_cell_length_a     6.62507
_cell_length_b     6.62507
_cell_length_c     5.15413
_cell_angle_alpha  108.05621
_cell_angle_beta   108.05621
_cell_angle_gamma  96.62157
_cell_volume       198.81989
_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 0.21387 0.91450 0.50223 1.00000
  Hf2 Hf 0.41450 0.71387 0.00223 1.00000
  Hf3 Hf 0.78613 0.08550 0.49777 1.00000
  Hf4 Hf 0.58550 0.28613 0.99777 1.00000
  Zr1 Zr 0.88978 0.61022 0.75000 1.00000
  Zr2 Zr 0.11022 0.38978 0.25000 1.00000
  P1 P 0.18153 0.31847 0.75000 1.00000
  P2 P 0.38367 0.11633 0.25000 1.00000
  P3 P 0.61633 0.88367 0.75000 1.00000
  P4 P 0.81847 0.68153 0.25000 1.00000
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