Navigation

HEAS Data Platform · Materials Science Database

PrHfTh

Alexandria ALEX

Alex-ID: agm001843683 · Space group: I4mm (#107)

Basic Information

Formula
PrHfTh
Alex-ID
agm001843683
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
89.43
ų
Cell a
3.4086
Å
Cell b
3.4086
Å
Cell c
8.0655
Å
α angle
102.20
°
β angle
102.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHfTh
Pr
1.00 · 33.3%
Hf
1.00 · 33.3%
Th
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
0.1738
eV/atom
Corrected total energy
-21.6383
eV
Raw total energy
-21.6383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Pr Hf Th

Computed at

2021-09-26 19:21:58

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: agm001843683).

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 agm001843683
data_agm001843683
_cell_length_a     3.40858
_cell_length_b     3.40858
_cell_length_c     8.06551
_cell_angle_alpha  102.19889
_cell_angle_beta   102.19889
_cell_angle_gamma  90.00000
_cell_volume       89.42659
_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 0.99090 0.99090 0.98181 1.00000
  Hf1 Hf 0.32982 0.32982 0.65964 1.00000
  Th1 Th 0.67928 0.67928 0.35855 1.00000
Get direct link