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ErPaRu2

Alexandria ALEX

Alex-ID: agm068568331 · Space group: P2_1/m (#11)

Basic Information

Formula
ErPaRu2
Alex-ID
agm068568331
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
164.17
ų
Cell a
5.7644
Å
Cell b
4.3054
Å
Cell c
7.0723
Å
α angle
90.00
°
β angle
110.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPaRu2
Er
2.00 · 25.0%
Pa
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.5361
eV/atom
Corrected total energy
-69.5153
eV
Raw total energy
-69.5153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
5.0829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Er2PaRu3 PaRu

Computed at

2024-11-29 21:39:28.340781

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: agm068568331).

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 agm068568331
data_agm068568331
_cell_length_a     5.76438
_cell_length_b     4.30535
_cell_length_c     7.07229
_cell_angle_alpha  90.00000
_cell_angle_beta   110.71420
_cell_angle_gamma  90.00000
_cell_volume       164.17158
_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
  Er1 Er 0.20714 0.75000 0.17603 1.00000
  Er2 Er 0.79286 0.25000 0.82397 1.00000
  Pa1 Pa 0.76604 0.25000 0.31785 1.00000
  Pa2 Pa 0.23396 0.75000 0.68215 1.00000
  Ru1 Ru 0.69329 0.75000 0.51187 1.00000
  Ru2 Ru 0.30671 0.25000 0.48813 1.00000
  Ru3 Ru 0.32321 0.25000 0.91408 1.00000
  Ru4 Ru 0.67679 0.75000 0.08592 1.00000
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