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Pr(GeH2)4

Alexandria ALEX

Alex-ID: agm097732082 · Space group: P1 (#1)

Basic Information

Formula
Pr(GeH2)4
Alex-ID
agm097732082
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.12
ų
Cell a
6.3855
Å
Cell b
6.0177
Å
Cell c
6.0139
Å
α angle
130.40
°
β angle
76.60
°
γ angle
97.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(GeH2)4
Pr
1.00 · 7.7%
Ge
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-49.1827
eV
Raw total energy
-49.1827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_816_spg1

Decomposition

GeH8 PrH3 Ge

Computed at

2025-04-29 23:28:05

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: agm097732082).

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 agm097732082
data_agm097732082
_cell_length_a     6.38553
_cell_length_b     6.01766
_cell_length_c     6.01387
_cell_angle_alpha  130.40158
_cell_angle_beta   76.59701
_cell_angle_gamma  97.47871
_cell_volume       171.12290
_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 0.43606 0.09684 0.03088 1.00000
  Ge1 Ge 0.91308 0.11291 0.15432 1.00000
  Ge2 Ge 0.05144 0.61285 0.62493 1.00000
  Ge3 Ge 0.07059 0.32020 0.88191 1.00000
  Ge4 Ge 0.03647 0.87380 0.34525 1.00000
  H1 H 0.30539 0.88256 0.23379 1.00000
  H2 H 0.60976 0.62604 0.70958 1.00000
  H3 H 0.61714 0.59357 0.20029 1.00000
  H4 H 0.33330 0.27282 0.82319 1.00000
  H5 H 0.62539 0.48830 0.02940 1.00000
  H6 H 0.52966 0.60807 0.81675 1.00000
  H7 H 0.31988 0.63258 0.54577 1.00000
  H8 H 0.65185 0.87945 0.60395 1.00000
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