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PrH8Pt2Rh

Alexandria ALEX

Alex-ID: agm007406324 · Space group: P-1 (#2)

Basic Information

Formula
PrH8Pt2Rh
Alex-ID
agm007406324
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.10
ų
Cell a
4.4385
Å
Cell b
4.9457
Å
Cell c
6.5048
Å
α angle
68.20
°
β angle
84.03
°
γ angle
59.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH8Pt2Rh
Pr
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-53.9388
eV
Raw total energy
-53.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1383
eV
DOS at Fermi level
2.3736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_376_spg2

Decomposition

Pr(H3Pt)4 PrH6Rh Pr(HPt)3 H8Rh3

Computed at

2025-04-28 18:41:41

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: agm007406324).

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 agm007406324
data_agm007406324
_cell_length_a     4.43849
_cell_length_b     4.94573
_cell_length_c     6.50477
_cell_angle_alpha  68.20134
_cell_angle_beta   84.02952
_cell_angle_gamma  59.11175
_cell_volume       113.10179
_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 0.00000 0.50000 1.00000
  H1 H 0.26941 0.56758 0.54192 1.00000
  H2 H 0.79859 0.45690 0.91014 1.00000
  H3 H 0.73059 0.43242 0.45808 1.00000
  H4 H 0.01680 0.94394 0.74013 1.00000
  H5 H 0.98320 0.05606 0.25987 1.00000
  H6 H 0.32441 0.09301 0.86365 1.00000
  H7 H 0.67559 0.90699 0.13635 1.00000
  H8 H 0.20141 0.54310 0.08986 1.00000
  Pt1 Pt 0.19032 0.51350 0.80012 1.00000
  Pt2 Pt 0.80968 0.48650 0.19988 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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