Navigation

HEAS Data Platform · Materials Science Database

Pm8Ho5Th

Alexandria ALEX

Alex-ID: agm006114225 · Space group: I-4 (#82)

Basic Information

Formula
Pm8Ho5Th
Alex-ID
agm006114225
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
478.06
ų
Cell a
8.5375
Å
Cell b
8.5377
Å
Cell c
8.5375
Å
α angle
111.01
°
β angle
106.44
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ho5Th
Pm
8.00 · 57.1%
Ho
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
0.2828
eV/atom
Corrected total energy
-64.3604
eV
Raw total energy
-64.3604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8026
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

Pm3Ho5 HoTh Pm

Computed at

2023-08-11 05:55:05.139840

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: agm006114225).

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 agm006114225
data_agm006114225
_cell_length_a     8.53748
_cell_length_b     8.53774
_cell_length_c     8.53748
_cell_angle_alpha  111.00855
_cell_angle_beta   106.43656
_cell_angle_gamma  111.00920
_cell_volume       478.05619
_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 0.15416 0.72652 0.07005 1.00000
  Pm2 Pm 0.92995 0.08411 0.65646 1.00000
  Pm3 Pm 0.73472 0.26133 0.33940 1.00000
  Pm4 Pm 0.66060 0.39532 0.92193 1.00000
  Pm5 Pm 0.52661 0.60468 0.26528 1.00000
  Pm6 Pm 0.57236 0.91589 0.84585 1.00000
  Pm7 Pm 0.34353 0.27348 0.42764 1.00000
  Pm8 Pm 0.07807 0.73867 0.47339 1.00000
  Ho1 Ho 0.03412 0.31389 0.12648 1.00000
  Ho2 Ho 0.87351 0.90763 0.18740 1.00000
  Ho3 Ho 0.81259 0.68611 0.72023 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.27977 0.09237 0.96588 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
Get direct link