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PrGe(H4Pt)2

Alexandria ALEX

Alex-ID: agm007453112 · Space group: C2/m (#12)

Basic Information

Formula
PrGe(H4Pt)2
Alex-ID
agm007453112
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.80
ų
Cell a
4.5144
Å
Cell b
4.5144
Å
Cell c
8.0120
Å
α angle
62.37
°
β angle
62.37
°
γ angle
61.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGe(H4Pt)2
Pr
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-49.9149
eV
Raw total energy
-49.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

Pr(H3Pt)4 GeH8 PrH5Pt GePt

Computed at

2024-02-08 01:41:39

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: agm007453112).

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 agm007453112
data_agm007453112
_cell_length_a     4.51444
_cell_length_b     4.51444
_cell_length_c     8.01198
_cell_angle_alpha  62.37088
_cell_angle_beta   62.37088
_cell_angle_gamma  61.48958
_cell_volume       120.80369
_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 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92041 0.92041 0.61286 1.00000
  H2 H 0.79995 0.79995 0.92677 1.00000
  H3 H 0.07959 0.07959 0.38714 1.00000
  H4 H 0.20005 0.20005 0.07323 1.00000
  H5 H 0.62576 0.11781 0.31799 1.00000
  H6 H 0.37424 0.88219 0.68201 1.00000
  H7 H 0.11781 0.62576 0.31799 1.00000
  H8 H 0.88219 0.37424 0.68201 1.00000
  Pt1 Pt 0.32144 0.32144 0.19855 1.00000
  Pt2 Pt 0.67856 0.67856 0.80145 1.00000
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