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Pr2GeH

Alexandria ALEX

Alex-ID: agm005802869 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr2GeH
Alex-ID
agm005802869
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
374.44
ų
Cell a
4.2504
Å
Cell b
7.7825
Å
Cell c
11.3199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GeH
Pr
8.00 · 50.0%
Ge
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.6837
eV/atom
Corrected total energy
-80.6383
eV
Raw total energy
-80.6383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
12.2952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8874_spg62

Decomposition

Pr4Ge3 Pr PrH2

Computed at

2023-07-10 03:41:30.410761

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: agm005802869).

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 agm005802869
data_agm005802869
_cell_length_a     4.25036
_cell_length_b     7.78245
_cell_length_c     11.31991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.44284
_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 0.75000 0.30643 0.45601 1.00000
  Pr2 Pr 0.25000 0.69357 0.54399 1.00000
  Pr3 Pr 0.75000 0.80643 0.04399 1.00000
  Pr4 Pr 0.25000 0.19357 0.95601 1.00000
  Pr5 Pr 0.75000 0.02695 0.70635 1.00000
  Pr6 Pr 0.25000 0.47305 0.20635 1.00000
  Pr7 Pr 0.75000 0.52695 0.79365 1.00000
  Pr8 Pr 0.25000 0.97305 0.29365 1.00000
  Ge1 Ge 0.75000 0.17258 0.16086 1.00000
  Ge2 Ge 0.25000 0.82742 0.83914 1.00000
  Ge3 Ge 0.75000 0.67258 0.33914 1.00000
  Ge4 Ge 0.25000 0.32742 0.66086 1.00000
  H1 H 0.25000 0.77044 0.13428 1.00000
  H2 H 0.25000 0.27044 0.36572 1.00000
  H3 H 0.75000 0.22956 0.86572 1.00000
  H4 H 0.75000 0.72956 0.63428 1.00000
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