Navigation

HEAS Data Platform · Materials Science Database

Pr8Ho5Th

Alexandria ALEX

Alex-ID: agm006113389 · Space group: P1 (#1)

Basic Information

Formula
Pr8Ho5Th
Alex-ID
agm006113389
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
493.20
ų
Cell a
8.7246
Å
Cell b
8.7465
Å
Cell c
8.5956
Å
α angle
117.44
°
β angle
97.17
°
γ angle
113.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ho5Th
Pr
8.00 · 57.1%
Ho
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
0.1819
eV/atom
Corrected total energy
-66.0395
eV
Raw total energy
-66.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Pr2Ho7 Ho2Th Pr

Computed at

2023-08-11 11:24:11.325274

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: agm006113389).

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 agm006113389
data_agm006113389
_cell_length_a     8.72458
_cell_length_b     8.74651
_cell_length_c     8.59561
_cell_angle_alpha  117.43616
_cell_angle_beta   97.17247
_cell_angle_gamma  113.62762
_cell_volume       493.19655
_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 0.14274 0.65518 0.90551 1.00000
  Pr2 Pr 0.89706 0.11940 0.64714 1.00000
  Pr3 Pr 0.75618 0.22443 0.29474 1.00000
  Pr4 Pr 0.72521 0.37979 0.95990 1.00000
  Pr5 Pr 0.57406 0.66003 0.32006 1.00000
  Pr6 Pr 0.51196 0.88415 0.77891 1.00000
  Pr7 Pr 0.24867 0.36930 0.46505 1.00000
  Pr8 Pr 0.05404 0.75930 0.52683 1.00000
  Ho1 Ho 0.11313 0.42371 0.13645 1.00000
  Ho2 Ho 0.93910 0.88946 0.19119 1.00000
  Ho3 Ho 0.71367 0.59082 0.69802 1.00000
  Ho4 Ho 0.40777 0.02859 0.43413 1.00000
  Ho5 Ho 0.30597 0.12859 0.04967 1.00000
  Th1 Th 0.36044 0.38725 0.84240 1.00000
Get direct link