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Pr5(YEr)2

Alexandria ALEX

Alex-ID: agm009841276 · Space group: P-1 (#2)

Basic Information

Formula
Pr5(YEr)2
Alex-ID
agm009841276
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.84
ų
Cell a
6.3208
Å
Cell b
6.2678
Å
Cell c
8.1318
Å
α angle
82.68
°
β angle
75.23
°
γ angle
80.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(YEr)2
Pr
5.00 · 55.6%
Y
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-45.7980
eV
Raw total energy
-45.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

YEr5 Pr PrY2

Computed at

2024-05-15 23:48:47.569528

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: agm009841276).

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 agm009841276
data_agm009841276
_cell_length_a     6.32078
_cell_length_b     6.26776
_cell_length_c     8.13184
_cell_angle_alpha  82.68401
_cell_angle_beta   75.22971
_cell_angle_gamma  80.27813
_cell_volume       305.83819
_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 0.11403 0.22300 0.55405 1.00000
  Pr2 Pr 0.88597 0.77700 0.44595 1.00000
  Pr3 Pr 0.55458 0.11252 0.77627 1.00000
  Pr4 Pr 0.44542 0.88748 0.22373 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22266 0.44493 0.10957 1.00000
  Y2 Y 0.77734 0.55507 0.89043 1.00000
  Er1 Er 0.66780 0.33702 0.33132 1.00000
  Er2 Er 0.33220 0.66298 0.66868 1.00000
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