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PrHoTh

Alexandria ALEX

Alex-ID: agm005581990 · Space group: P2_1/c (#14)

Basic Information

Formula
PrHoTh
Alex-ID
agm005581990
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
404.63
ų
Cell a
6.7556
Å
Cell b
6.7270
Å
Cell c
9.0635
Å
α angle
90.00
°
β angle
100.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoTh
Pr
4.00 · 33.3%
Ho
4.00 · 33.3%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
0.1919
eV/atom
Corrected total energy
-64.8365
eV
Raw total energy
-64.8365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
19.8009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8668_spg14

Decomposition

HoTh Pr

Computed at

2023-06-18 08:26:52.466201

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: agm005581990).

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 agm005581990
data_agm005581990
_cell_length_a     6.75557
_cell_length_b     6.72702
_cell_length_c     9.06351
_cell_angle_alpha  89.99997
_cell_angle_beta   100.77359
_cell_angle_gamma  90.00021
_cell_volume       404.62956
_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 0.82831 0.09073 0.36108 1.00000
  Pr2 Pr 0.32831 0.40927 0.36108 1.00000
  Pr3 Pr 0.67169 0.59073 0.63892 1.00000
  Pr4 Pr 0.17169 0.90927 0.63892 1.00000
  Ho1 Ho 0.82979 0.58831 0.28871 1.00000
  Ho2 Ho 0.32979 0.91169 0.28871 1.00000
  Ho3 Ho 0.67021 0.08831 0.71129 1.00000
  Ho4 Ho 0.17021 0.41169 0.71129 1.00000
  Th1 Th 0.00431 0.75082 0.96958 1.00000
  Th2 Th 0.50431 0.74918 0.96958 1.00000
  Th3 Th 0.49569 0.25082 0.03042 1.00000
  Th4 Th 0.99569 0.24918 0.03042 1.00000
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