Navigation

HEAS Data Platform · Materials Science Database

PrNpH3Pt4

Alexandria ALEX

Alex-ID: agm085773883 · Space group: P6mm (#183)

Basic Information

Formula
PrNpH3Pt4
Alex-ID
agm085773883
Elements
4
Sites
9
Space group
P6mm (#183)
Crystal system
hexagonal
Volume
134.93
ų
Cell a
4.6998
Å
Cell b
4.6998
Å
Cell c
7.0539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNpH3Pt4
Pr
1.00 · 11.1%
Np
1.00 · 11.1%
H
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-0.4250
eV/atom
Corrected total energy
-55.6213
eV
Raw total energy
-55.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9452
Total magnetisation
2.9680
μB

Additional Information

Prototype ID

ABC3D4_363_spg191

Decomposition

NpPt2 Pr15Pt32 PrH4Pt NpPt3

Computed at

2025-02-23 01:43:40

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: agm085773883).

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 agm085773883
data_agm085773883
_cell_length_a     4.69978
_cell_length_b     4.69978
_cell_length_c     7.05385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.93095
_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 0.00000 0.00000 0.54537 1.00000
  Np1 Np 0.00000 0.00000 0.03276 1.00000
  H1 H 0.00000 0.50000 0.41651 1.00000
  H2 H 0.50000 0.00000 0.41651 1.00000
  H3 H 0.50000 0.50000 0.41651 1.00000
  Pt1 Pt 0.33333 0.66667 0.83557 1.00000
  Pt2 Pt 0.66667 0.33333 0.25088 1.00000
  Pt3 Pt 0.66667 0.33333 0.83557 1.00000
  Pt4 Pt 0.33333 0.66667 0.25088 1.00000
Get direct link