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PrErGeH

Alexandria ALEX

Alex-ID: agm005202279 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PrErGeH
Alex-ID
agm005202279
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
166.74
ų
Cell a
4.4397
Å
Cell b
4.4397
Å
Cell c
8.4594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErGeH
Pr
2.00 · 25.0%
Er
2.00 · 25.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.6552
eV/atom
Corrected total energy
-39.6498
eV
Raw total energy
-39.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4336
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

Pr4Ge3 Er5Ge3 ErH2 Pr

Computed at

2022-08-07 13:35:49.587293

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: agm005202279).

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 agm005202279
data_agm005202279
_cell_length_a     4.43966
_cell_length_b     4.43966
_cell_length_c     8.45941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.73986
_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 0.50000 0.00000 0.62825 1.00000
  Pr2 Pr 0.00000 0.50000 0.37175 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.77084 1.00000
  Ge2 Ge 0.50000 0.00000 0.22916 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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