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Pr2Ho2Ge2N

Alexandria ALEX

Alex-ID: agm024169027 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Ho2Ge2N
Alex-ID
agm024169027
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.60
ų
Cell a
4.6026
Å
Cell b
4.6026
Å
Cell c
8.6440
Å
α angle
74.54
°
β angle
105.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho2Ge2N
Pr
2.00 · 28.6%
Ho
2.00 · 28.6%
Ge
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.0911
eV/atom
Corrected total energy
-43.5498
eV
Raw total energy
-43.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.7690
Total magnetisation
0.2673
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ho5Ge3 Pr4Ge3 Pr HoN

Computed at

2025-06-25 03:18:44

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: agm024169027).

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 agm024169027
data_agm024169027
_cell_length_a     4.60255
_cell_length_b     4.60255
_cell_length_c     8.64397
_cell_angle_alpha  74.54051
_cell_angle_beta   105.45949
_cell_angle_gamma  90.00031
_cell_volume       169.60064
_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 0.17099 0.82901 0.34170 1.00000
  Pr2 Pr 0.82901 0.17099 0.65830 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.36703 0.63297 0.73527 1.00000
  Ge2 Ge 0.63297 0.36703 0.26473 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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