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PrH3Pt

Alexandria ALEX

Alex-ID: agm005758214 · Space group: Cm (#8)

Basic Information

Formula
PrH3Pt
Alex-ID
agm005758214
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.39
ų
Cell a
3.8212
Å
Cell b
5.1104
Å
Cell c
6.3223
Å
α angle
93.72
°
β angle
107.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH3Pt
Pr
2.00 · 20.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.6340
eV/atom
Corrected total energy
-47.5222
eV
Raw total energy
-47.5222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1451
eV
DOS at Fermi level
1.6483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2147_spg8

Decomposition

PrH4Pt PrH3 Pr15Pt32

Computed at

2023-07-07 16:33:15.571189

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: agm005758214).

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 agm005758214
data_agm005758214
_cell_length_a     3.82123
_cell_length_b     5.11043
_cell_length_c     6.32230
_cell_angle_alpha  93.71761
_cell_angle_beta   107.62960
_cell_angle_gamma  89.99530
_cell_volume       117.39158
_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 0.20213 0.96348 0.75893 1.00000
  Pr2 Pr 0.93482 0.47709 0.22509 1.00000
  H1 H 0.76267 0.21769 0.87998 1.00000
  H2 H 0.57677 0.72664 0.50951 1.00000
  H3 H 0.37450 0.73618 0.10388 1.00000
  H4 H 0.98618 0.99470 0.32702 1.00000
  H5 H 0.37553 0.22998 0.10619 1.00000
  H6 H 0.15422 0.44938 0.66372 1.00000
  Pt1 Pt 0.65016 0.43480 0.65636 1.00000
  Pt2 Pt 0.48136 0.99429 0.31731 1.00000
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