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PrRe2H

Alexandria ALEX

Alex-ID: agm073033705 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PrRe2H
Alex-ID
agm073033705
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
254.02
ų
Cell a
5.5384
Å
Cell b
5.5384
Å
Cell c
9.5624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrRe2H
Pr
4.00 · 25.0%
Re
8.00 · 50.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-130.7399
eV
Raw total energy
-130.7399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12283_spg194

Decomposition

Pr Re PrH2

Computed at

2024-10-29 02:39:15

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: agm073033705).

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 agm073033705
data_agm073033705
_cell_length_a     5.53842
_cell_length_b     5.53842
_cell_length_c     9.56238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.01992
_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 0.33333 0.66667 0.57110 1.00000
  Pr2 Pr 0.66667 0.33333 0.42890 1.00000
  Pr3 Pr 0.66667 0.33333 0.07110 1.00000
  Pr4 Pr 0.33333 0.66667 0.92890 1.00000
  Re1 Re 0.15697 0.31393 0.25000 1.00000
  Re2 Re 0.84303 0.68607 0.75000 1.00000
  Re3 Re 0.84303 0.15697 0.75000 1.00000
  Re4 Re 0.15697 0.84303 0.25000 1.00000
  Re5 Re 0.68607 0.84303 0.25000 1.00000
  Re6 Re 0.31393 0.15697 0.75000 1.00000
  Re7 Re 0.00000 0.00000 0.00000 1.00000
  Re8 Re 0.00000 0.00000 0.50000 1.00000
  H1 H 0.33333 0.66667 0.34305 1.00000
  H2 H 0.66667 0.33333 0.65695 1.00000
  H3 H 0.66667 0.33333 0.84305 1.00000
  H4 H 0.33333 0.66667 0.15695 1.00000
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