Navigation

HEAS Data Platform · Materials Science Database

PrHoIn4

Alexandria ALEX

Alex-ID: agm003752170 · Space group: P6/mmm (#191)

Basic Information

Formula
PrHoIn4
Alex-ID
agm003752170
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
158.34
ų
Cell a
5.0370
Å
Cell b
5.0365
Å
Cell c
8.7907
Å
α angle
73.43
°
β angle
73.42
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoIn4
Pr
1.00 · 16.7%
Ho
1.00 · 16.7%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4106
eV/atom
Corrected total energy
-22.9045
eV
Raw total energy
-22.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
1.9660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

Ho3In5 Pr3In5 PrIn3

Computed at

2022-04-18 15:05:32.608571

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: agm003752170).

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 agm003752170
data_agm003752170
_cell_length_a     5.03701
_cell_length_b     5.03649
_cell_length_c     8.79074
_cell_angle_alpha  73.43015
_cell_angle_beta   73.42349
_cell_angle_gamma  120.10302
_cell_volume       158.33836
_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 0.50120 0.49733 0.99814 1.00000
  Ho1 Ho 0.00133 0.99721 0.49814 1.00000
  In1 In 0.56914 0.89800 0.26388 1.00000
  In2 In 0.43297 0.09609 0.73290 1.00000
  In3 In 0.10022 0.42905 0.73278 1.00000
  In4 In 0.90293 0.56605 0.26300 1.00000
Get direct link