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Pr3HoTh2

Alexandria ALEX

Alex-ID: agm017006745 · Space group: C2/c (#15)

Basic Information

Formula
Pr3HoTh2
Alex-ID
agm017006745
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
407.35
ų
Cell a
9.6182
Å
Cell b
9.6182
Å
Cell c
6.3043
Å
α angle
89.85
°
β angle
90.15
°
γ angle
135.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoTh2
Pr
6.00 · 50.0%
Ho
2.00 · 16.7%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
0.0756
eV/atom
Corrected total energy
-66.6428
eV
Raw total energy
-66.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
17.9993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

HoTh Pr Th

Computed at

2025-04-14 06:06:23

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: agm017006745).

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 agm017006745
data_agm017006745
_cell_length_a     9.61819
_cell_length_b     9.61819
_cell_length_c     6.30433
_cell_angle_alpha  89.85416
_cell_angle_beta   90.14584
_cell_angle_gamma  135.69580
_cell_volume       407.35232
_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 0.61964 0.61964 0.75000 1.00000
  Pr2 Pr 0.38036 0.38036 0.25000 1.00000
  Pr3 Pr 0.04085 0.70534 0.91348 1.00000
  Pr4 Pr 0.70534 0.04085 0.58652 1.00000
  Pr5 Pr 0.29466 0.95915 0.41348 1.00000
  Pr6 Pr 0.95915 0.29466 0.08652 1.00000
  Ho1 Ho 0.87016 0.87016 0.25000 1.00000
  Ho2 Ho 0.12984 0.12984 0.75000 1.00000
  Th1 Th 0.78992 0.45559 0.41853 1.00000
  Th2 Th 0.54441 0.21008 0.91853 1.00000
  Th3 Th 0.45559 0.78992 0.08147 1.00000
  Th4 Th 0.21008 0.54441 0.58147 1.00000
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