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Pr3Er5

Alexandria ALEX

Alex-ID: agm010180077 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3Er5
Alex-ID
agm010180077
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
527.59
ų
Cell a
8.5222
Å
Cell b
8.5222
Å
Cell c
7.2983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er5
Pr
6.00 · 37.5%
Er
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-73.9557
eV
Raw total energy
-73.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
27.1843
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

Pr2Er7 Pr

Computed at

2024-05-05 07:57:56.194237

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: agm010180077).

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 agm010180077
data_agm010180077
_cell_length_a     8.52217
_cell_length_b     8.52217
_cell_length_c     7.29831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.52877
_cell_volume       527.59148
_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 0.95760 0.04240 0.00000 1.00000
  Pr2 Pr 0.04121 0.45887 0.00000 1.00000
  Pr3 Pr 0.20849 0.79151 0.25749 1.00000
  Pr4 Pr 0.20849 0.79151 0.74251 1.00000
  Pr5 Pr 0.54113 0.95879 0.00000 1.00000
  Pr6 Pr 0.45998 0.54002 0.50000 1.00000
  Er1 Er 0.95492 0.04508 0.50000 1.00000
  Er2 Er 0.03360 0.45165 0.50000 1.00000
  Er3 Er 0.29371 0.20988 0.25255 1.00000
  Er4 Er 0.29371 0.20988 0.74745 1.00000
  Er5 Er 0.54835 0.96640 0.50000 1.00000
  Er6 Er 0.46302 0.53698 0.00000 1.00000
  Er7 Er 0.70777 0.29223 0.25191 1.00000
  Er8 Er 0.70777 0.29223 0.74809 1.00000
  Er9 Er 0.79012 0.70629 0.25255 1.00000
  Er10 Er 0.79012 0.70629 0.74745 1.00000
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