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PmHoTh2

Alexandria ALEX

Alex-ID: agm005640190 · Space group: C2/c (#15)

Basic Information

Formula
PmHoTh2
Alex-ID
agm005640190
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
274.64
ų
Cell a
10.7476
Å
Cell b
10.7476
Å
Cell c
3.5419
Å
α angle
66.80
°
β angle
66.80
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoTh2
Pm
2.00 · 25.0%
Ho
2.00 · 25.0%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2767
eV/atom
Formation energy
0.2679
eV/atom
Corrected total energy
-46.2048
eV
Raw total energy
-46.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
13.8765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9083_spg15

Decomposition

HoTh Pm Th

Computed at

2023-07-15 16:05:45.776703

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: agm005640190).

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 agm005640190
data_agm005640190
_cell_length_a     10.74755
_cell_length_b     10.74755
_cell_length_c     3.54188
_cell_angle_alpha  66.80160
_cell_angle_beta   66.80160
_cell_angle_gamma  110.96404
_cell_volume       274.63622
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.08571 0.91429 0.75000 1.00000
  Ho2 Ho 0.91429 0.08571 0.25000 1.00000
  Th1 Th 0.57865 0.74469 0.63134 1.00000
  Th2 Th 0.42135 0.25531 0.36866 1.00000
  Th3 Th 0.25531 0.42135 0.86866 1.00000
  Th4 Th 0.74469 0.57865 0.13134 1.00000
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