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Er3PaRu4

Alexandria ALEX

Alex-ID: agm033321402 · Space group: R-3m (#166)

Basic Information

Formula
Er3PaRu4
Alex-ID
agm033321402
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.91
ų
Cell a
8.1279
Å
Cell b
8.1279
Å
Cell c
8.1279
Å
α angle
34.78
°
β angle
34.78
°
γ angle
34.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3PaRu4
Er
3.00 · 37.5%
Pa
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-64.6187
eV
Raw total energy
-64.6187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0780
eV
DOS at Fermi level
3.4249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Er5PaRu6 Er2PaRu3

Computed at

2024-10-02 02:18:12.914279

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: agm033321402).

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 agm033321402
data_agm033321402
_cell_length_a     8.12787
_cell_length_b     8.12787
_cell_length_c     8.12787
_cell_angle_alpha  34.77567
_cell_angle_beta   34.77567
_cell_angle_gamma  34.77567
_cell_volume       155.90635
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.74645 0.74645 0.74645 1.00000
  Er3 Er 0.25355 0.25355 0.25355 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.38339 0.38339 0.38339 1.00000
  Ru2 Ru 0.87197 0.87197 0.87197 1.00000
  Ru3 Ru 0.12803 0.12803 0.12803 1.00000
  Ru4 Ru 0.61661 0.61661 0.61661 1.00000
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