Navigation

HEAS Data Platform · Materials Science Database

PrHoZnIn

Alexandria ALEX

Alex-ID: agm005186344 · Space group: P4mm (#99)

Basic Information

Formula
PrHoZnIn
Alex-ID
agm005186344
Elements
4
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
103.94
ų
Cell a
3.6969
Å
Cell b
3.6969
Å
Cell c
7.6050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoZnIn
Pr
1.00 · 25.0%
Ho
1.00 · 25.0%
Zn
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.3971
eV/atom
Corrected total energy
-14.9986
eV
Raw total energy
-14.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4461
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_165_spg99

Decomposition

HoZn PrIn

Computed at

2022-07-10 19:53:27.082348

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: agm005186344).

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 agm005186344
data_agm005186344
_cell_length_a     3.69692
_cell_length_b     3.69692
_cell_length_c     7.60498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.93881
_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
  Pr1 Pr 0.00000 0.00000 0.83980 1.00000
  Ho1 Ho 0.00000 0.00000 0.37848 1.00000
  Zn1 Zn 0.50000 0.50000 0.58515 1.00000
  In1 In 0.50000 0.50000 0.12453 1.00000
Get direct link