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PmHfGe

Alexandria ALEX

Alex-ID: agm005688519 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PmHfGe
Alex-ID
agm005688519
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.77
ų
Cell a
4.2148
Å
Cell b
4.2148
Å
Cell c
8.6244
Å
α angle
104.14
°
β angle
104.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHfGe
Pm
2.00 · 33.3%
Hf
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.6111
eV/atom
Corrected total energy
-42.3094
eV
Raw total energy
-42.3094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7505
Total magnetisation
1.5239
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Hf2Ge Pm5Ge3 Pm

Computed at

2023-06-17 11:51:36.763867

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: agm005688519).

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 agm005688519
data_agm005688519
_cell_length_a     4.21482
_cell_length_b     4.21482
_cell_length_c     8.62443
_cell_angle_alpha  104.14362
_cell_angle_beta   104.14363
_cell_angle_gamma  89.99999
_cell_volume       143.77174
_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 0.67702 0.67702 0.35404 1.00000
  Pm2 Pm 0.32298 0.32298 0.64596 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.12301 0.12301 0.24602 1.00000
  Ge2 Ge 0.87699 0.87699 0.75398 1.00000
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