Navigation

HEAS Data Platform · Materials Science Database

PmHoPt

Alexandria ALEX

Alex-ID: agm005668172 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
PmHoPt
Alex-ID
agm005668172
Elements
3
Sites
24
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
663.57
ų
Cell a
6.9115
Å
Cell b
7.1675
Å
Cell c
13.3951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoPt
Pm
8.00 · 33.3%
Ho
8.00 · 33.3%
Pt
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.8788
eV/atom
Corrected total energy
-144.4283
eV
Raw total energy
-144.4283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
27.7008
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_258_spg61

Decomposition

PmHoPt

Computed at

2023-06-18 06:11:50.954846

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: agm005668172).

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 agm005668172
data_agm005668172
_cell_length_a     6.91149
_cell_length_b     7.16747
_cell_length_c     13.39515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       663.56736
_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 0.80004 0.39530 0.80191 1.00000
  Pm2 Pm 0.19996 0.60470 0.19809 1.00000
  Pm3 Pm 0.69996 0.89530 0.19809 1.00000
  Pm4 Pm 0.19996 0.10470 0.30191 1.00000
  Pm5 Pm 0.30004 0.10470 0.80191 1.00000
  Pm6 Pm 0.80004 0.89530 0.69809 1.00000
  Pm7 Pm 0.30004 0.60470 0.69809 1.00000
  Pm8 Pm 0.69996 0.39530 0.30191 1.00000
  Ho1 Ho 0.00305 0.26044 0.53111 1.00000
  Ho2 Ho 0.99695 0.73956 0.46889 1.00000
  Ho3 Ho 0.49695 0.76044 0.46889 1.00000
  Ho4 Ho 0.99695 0.23956 0.03111 1.00000
  Ho5 Ho 0.50305 0.23956 0.53111 1.00000
  Ho6 Ho 0.00305 0.76044 0.96889 1.00000
  Ho7 Ho 0.50305 0.73956 0.96889 1.00000
  Ho8 Ho 0.49695 0.26044 0.03111 1.00000
  Pt1 Pt 0.72711 0.04098 0.89838 1.00000
  Pt2 Pt 0.27289 0.95902 0.10162 1.00000
  Pt3 Pt 0.77289 0.54098 0.10162 1.00000
  Pt4 Pt 0.27289 0.45902 0.39838 1.00000
  Pt5 Pt 0.22711 0.45902 0.89838 1.00000
  Pt6 Pt 0.72711 0.54098 0.60162 1.00000
  Pt7 Pt 0.22711 0.95902 0.60162 1.00000
  Pt8 Pt 0.77289 0.04098 0.39838 1.00000
Get direct link