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Pr2Nd4Ge3H2

Alexandria ALEX

Alex-ID: agm004489136 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Nd4Ge3H2
Alex-ID
agm004489136
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.27
ų
Cell a
4.7081
Å
Cell b
4.7081
Å
Cell c
12.7261
Å
α angle
100.66
°
β angle
100.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4Ge3H2
Pr
2.00 · 18.2%
Nd
4.00 · 36.4%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.5862
eV/atom
Corrected total energy
-55.4369
eV
Raw total energy
-55.4369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
10.5860
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Pr4Ge3 Nd4Ge3 PrNd3H8 Pr

Computed at

2022-06-17 21:24:42.117321

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: agm004489136).

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 agm004489136
data_agm004489136
_cell_length_a     4.70812
_cell_length_b     4.70812
_cell_length_c     12.72611
_cell_angle_alpha  100.65990
_cell_angle_beta   100.65990
_cell_angle_gamma  90.00000
_cell_volume       272.26888
_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 0.29727 0.29726 0.59453 1.00000
  Pr2 Pr 0.70273 0.70274 0.40547 1.00000
  Nd1 Nd 0.41979 0.91979 0.83957 1.00000
  Nd2 Nd 0.91979 0.41979 0.83957 1.00000
  Nd3 Nd 0.08021 0.58021 0.16043 1.00000
  Nd4 Nd 0.58021 0.08021 0.16043 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17156 0.17156 0.34312 1.00000
  Ge3 Ge 0.82844 0.82844 0.65688 1.00000
  H1 H 0.39895 0.39895 0.79790 1.00000
  H2 H 0.60105 0.60105 0.20210 1.00000
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