Navigation

HEAS Data Platform · Materials Science Database

HoZr4U3N8

Alexandria ALEX

Alex-ID: agm044964052 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HoZr4U3N8
Alex-ID
agm044964052
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.34
ų
Cell a
6.7080
Å
Cell b
6.7080
Å
Cell c
6.7080
Å
α angle
59.77
°
β angle
59.77
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZr4U3N8
Ho
1.00 · 6.3%
Zr
4.00 · 25.0%
U
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.7792
eV/atom
Corrected total energy
-164.7234
eV
Raw total energy
-164.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.3157
Total magnetisation
3.2873
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ho2Zr3UN6 ZrUN2

Computed at

2025-02-28 08:01:20

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: agm044964052).

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 agm044964052
data_agm044964052
_cell_length_a     6.70805
_cell_length_b     6.70805
_cell_length_c     6.70805
_cell_angle_alpha  59.77329
_cell_angle_beta   59.77329
_cell_angle_gamma  59.77329
_cell_volume       212.34028
_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 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  N1 N 0.74626 0.25122 0.74626 1.00000
  N2 N 0.25122 0.74626 0.74626 1.00000
  N3 N 0.75363 0.75363 0.75363 1.00000
  N4 N 0.74626 0.74626 0.25122 1.00000
  N5 N 0.25374 0.25374 0.74878 1.00000
  N6 N 0.24637 0.24637 0.24637 1.00000
  N7 N 0.74878 0.25374 0.25374 1.00000
  N8 N 0.25374 0.74878 0.25374 1.00000
Get direct link