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PrErRu

Alexandria ALEX

Alex-ID: agm005644062 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
PrErRu
Alex-ID
agm005644062
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
320.09
ų
Cell a
4.3468
Å
Cell b
8.5813
Å
Cell c
8.5813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErRu
Pr
4.00 · 33.3%
Er
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-76.8173
eV
Raw total energy
-76.8173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.3129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

Pr5Ru2 Er5Ru2 Er4Ru3

Computed at

2023-06-18 08:51:30.965243

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: agm005644062).

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 agm005644062
data_agm005644062
_cell_length_a     4.34676
_cell_length_b     8.58128
_cell_length_c     8.58128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.08837
_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 0.78327 0.55768 1.00000
  Pr2 Pr 0.00000 0.44232 0.78327 1.00000
  Pr3 Pr 0.00000 0.55768 0.21673 1.00000
  Pr4 Pr 0.50000 0.21673 0.44232 1.00000
  Er1 Er 0.50000 0.87593 0.16841 1.00000
  Er2 Er 0.50000 0.12407 0.83159 1.00000
  Er3 Er 0.00000 0.16841 0.12407 1.00000
  Er4 Er 0.00000 0.83159 0.87593 1.00000
  Ru1 Ru 0.50000 0.37053 0.08592 1.00000
  Ru2 Ru 0.00000 0.91408 0.37053 1.00000
  Ru3 Ru 0.00000 0.08592 0.62947 1.00000
  Ru4 Ru 0.50000 0.62947 0.91408 1.00000
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