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Ho4HfZr3N8

Alexandria ALEX

Alex-ID: agm078714079 · Space group: R-3m (#166)

Basic Information

Formula
Ho4HfZr3N8
Alex-ID
agm078714079
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.12
ų
Cell a
6.6740
Å
Cell b
6.6740
Å
Cell c
6.6740
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4HfZr3N8
Ho
4.00 · 25.0%
Hf
1.00 · 6.3%
Zr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.9484
eV/atom
Corrected total energy
-148.7059
eV
Raw total energy
-148.7059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

HoHfN2 HoZrN2

Computed at

2025-01-09 19:13:10

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: agm078714079).

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 agm078714079
data_agm078714079
_cell_length_a     6.67403
_cell_length_b     6.67403
_cell_length_c     6.67403
_cell_angle_alpha  59.98197
_cell_angle_beta   59.98197
_cell_angle_gamma  59.98197
_cell_volume       210.12182
_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
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.74187 0.26724 0.74187 1.00000
  N2 N 0.25813 0.73276 0.25813 1.00000
  N3 N 0.26724 0.74187 0.74187 1.00000
  N4 N 0.73276 0.25813 0.25813 1.00000
  N5 N 0.74187 0.74187 0.26724 1.00000
  N6 N 0.25813 0.25813 0.73276 1.00000
  N7 N 0.25479 0.25479 0.25479 1.00000
  N8 N 0.74521 0.74521 0.74521 1.00000
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