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Eu3(PRu)4

Alexandria ALEX

Alex-ID: agm078754589 · Space group: I-43m (#217)

Basic Information

Formula
Eu3(PRu)4
Alex-ID
agm078754589
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
202.93
ų
Cell a
6.4120
Å
Cell b
6.4120
Å
Cell c
6.4120
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu3(PRu)4
Eu
3.00 · 27.3%
P
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.8486
eV/atom
Corrected total energy
-98.9007
eV
Raw total energy
-98.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5003
Total magnetisation
20.3691
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Eu(PRu)2 Eu4P3 Ru

Computed at

2025-03-12 22:51:17

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: agm078754589).

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 agm078754589
data_agm078754589
_cell_length_a     6.41198
_cell_length_b     6.41198
_cell_length_c     6.41198
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       202.93417
_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
  Eu1 Eu 0.50000 0.50000 0.00000 1.00000
  Eu2 Eu 0.00000 0.50000 0.50000 1.00000
  Eu3 Eu 0.50000 0.00000 0.50000 1.00000
  P1 P 0.36802 0.36802 0.36802 1.00000
  P2 P 0.63198 0.00000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.63198 1.00000
  P4 P 0.00000 0.63198 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.27250 1.00000
  Ru2 Ru 0.00000 0.27250 0.00000 1.00000
  Ru3 Ru 0.72750 0.72750 0.72750 1.00000
  Ru4 Ru 0.27250 0.00000 0.00000 1.00000
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