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Pm4Ho3ThAs8

Alexandria ALEX

Alex-ID: agm045976748 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Ho3ThAs8
Alex-ID
agm045976748
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
416.74
ų
Cell a
8.3888
Å
Cell b
8.3888
Å
Cell c
8.3888
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ho3ThAs8
Pm
4.00 · 25.0%
Ho
3.00 · 18.8%
Th
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.5208
eV/atom
Corrected total energy
-101.6894
eV
Raw total energy
-101.6894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Pm5ThAs6 Pm3ThAs4 HoAs

Computed at

2025-01-20 11:47:30

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: agm045976748).

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 agm045976748
data_agm045976748
_cell_length_a     8.38878
_cell_length_b     8.38878
_cell_length_c     8.38878
_cell_angle_alpha  59.92740
_cell_angle_beta   59.92740
_cell_angle_gamma  59.92740
_cell_volume       416.74065
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75037 0.25540 0.75037 1.00000
  As2 As 0.25540 0.75037 0.75037 1.00000
  As3 As 0.74714 0.74714 0.74714 1.00000
  As4 As 0.75037 0.75037 0.25540 1.00000
  As5 As 0.24963 0.24963 0.74460 1.00000
  As6 As 0.25286 0.25286 0.25286 1.00000
  As7 As 0.74460 0.24963 0.24963 1.00000
  As8 As 0.24963 0.74460 0.24963 1.00000
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