Navigation

HEAS Data Platform · Materials Science Database

PrHfGe

Alexandria ALEX

Alex-ID: agm005688514 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PrHfGe
Alex-ID
agm005688514
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.10
ų
Cell a
4.2548
Å
Cell b
4.2548
Å
Cell c
8.7167
Å
α angle
104.13
°
β angle
104.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHfGe
Pr
2.00 · 33.3%
Hf
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.5906
eV/atom
Corrected total energy
-42.2532
eV
Raw total energy
-42.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0320
Total magnetisation
1.3695
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Hf2Ge Pr4Ge3 Pr

Computed at

2023-06-17 11:55:56.084723

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: agm005688514).

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 agm005688514
data_agm005688514
_cell_length_a     4.25479
_cell_length_b     4.25479
_cell_length_c     8.71672
_cell_angle_alpha  104.12623
_cell_angle_beta   104.12626
_cell_angle_gamma  90.00000
_cell_volume       148.10371
_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 0.67695 0.67695 0.35389 1.00000
  Pr2 Pr 0.32305 0.32305 0.64611 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.11994 0.11994 0.23989 1.00000
  Ge2 Ge 0.88006 0.88006 0.76011 1.00000
Get direct link