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Pr2P2HRu2

Alexandria ALEX

Alex-ID: agm004544883 · Space group: C2/m (#12)

Basic Information

Formula
Pr2P2HRu2
Alex-ID
agm004544883
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.25
ų
Cell a
4.0684
Å
Cell b
5.7939
Å
Cell c
6.0935
Å
α angle
71.09
°
β angle
70.50
°
γ angle
69.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2P2HRu2
Pr
2.00 · 28.6%
P
2.00 · 28.6%
H
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.8685
eV/atom
Corrected total energy
-48.2585
eV
Raw total energy
-48.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

PrPHRu PrP Ru

Computed at

2022-06-22 04:03:10.403671

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: agm004544883).

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 agm004544883
data_agm004544883
_cell_length_a     4.06845
_cell_length_b     5.79390
_cell_length_c     6.09345
_cell_angle_alpha  71.09073
_cell_angle_beta   70.49812
_cell_angle_gamma  69.44553
_cell_volume       123.24525
_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 0.55834 0.19471 0.68860 1.00000
  Pr2 Pr 0.44166 0.80529 0.31140 1.00000
  P1 P 0.19227 0.35347 0.26199 1.00000
  P2 P 0.80773 0.64653 0.73801 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.19912 0.68968 0.91209 1.00000
  Ru2 Ru 0.80088 0.31032 0.08791 1.00000
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