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Pm8HoTh4

Alexandria ALEX

Alex-ID: agm006092011 · Space group: R-3m (#166)

Basic Information

Formula
Pm8HoTh4
Alex-ID
agm006092011
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
488.96
ų
Cell a
11.3410
Å
Cell b
11.3410
Å
Cell c
7.8831
Å
α angle
90.00
°
β angle
136.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8HoTh4
Pm
8.00 · 61.5%
Ho
1.00 · 7.7%
Th
4.00 · 30.8%

Energy & Stability

Energy above hull
0.5643
eV/atom
Formation energy
0.5616
eV/atom
Corrected total energy
-64.9717
eV
Raw total energy
-64.9717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6649
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB4C8_179_spg166

Decomposition

HoTh Pm Th

Computed at

2023-08-30 17:56:16.621199

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: agm006092011).

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 agm006092011
data_agm006092011
_cell_length_a     11.34097
_cell_length_b     11.34097
_cell_length_c     7.88305
_cell_angle_alpha  89.99996
_cell_angle_beta   135.99881
_cell_angle_gamma  120.00008
_cell_volume       488.95848
_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 0.52509 0.76255 0.28764 1.00000
  Pm2 Pm 0.47491 0.23745 0.71236 1.00000
  Pm3 Pm 0.46313 0.23156 0.20651 1.00000
  Pm4 Pm 0.02505 0.25662 0.79349 1.00000
  Pm5 Pm 0.53687 0.76844 0.79349 1.00000
  Pm6 Pm 0.02505 0.76843 0.79348 1.00000
  Pm7 Pm 0.97495 0.23157 0.20652 1.00000
  Pm8 Pm 0.97495 0.74338 0.20651 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
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