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PmHoIr

Alexandria ALEX

Alex-ID: agm005646983 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PmHoIr
Alex-ID
agm005646983
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.50
ų
Cell a
4.5580
Å
Cell b
4.5580
Å
Cell c
8.0141
Å
α angle
106.48
°
β angle
106.48
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoIr
Pm
2.00 · 33.3%
Ho
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.5705
eV/atom
Corrected total energy
-39.8035
eV
Raw total energy
-39.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.7436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1435_spg139

Decomposition

Ho5Ir3 Pm5Ir2

Computed at

2023-06-18 05:38:50.648936

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: agm005646983).

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 agm005646983
data_agm005646983
_cell_length_a     4.55800
_cell_length_b     4.55800
_cell_length_c     8.01406
_cell_angle_alpha  106.48003
_cell_angle_beta   106.48003
_cell_angle_gamma  90.04494
_cell_volume       152.49744
_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
  Pm1 Pm 0.31415 0.31415 0.12804 1.00000
  Pm2 Pm 0.68585 0.68585 0.87196 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.87562 0.87562 0.25013 1.00000
  Ir2 Ir 0.12438 0.12438 0.74987 1.00000
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