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PrEr4

Alexandria ALEX

Alex-ID: agm010159751 · Space group: Cmmm (#65)

Basic Information

Formula
PrEr4
Alex-ID
agm010159751
Elements
2
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.62
ų
Cell a
8.7782
Å
Cell b
8.7782
Å
Cell c
3.5180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr4
Pr
1.00 · 20.0%
Er
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-22.8538
eV
Raw total energy
-22.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_533_spg12

Decomposition

PrEr8 Pr2Er7

Computed at

2024-05-10 13:32:42.892699

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: agm010159751).

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 agm010159751
data_agm010159751
_cell_length_a     8.77820
_cell_length_b     8.77820
_cell_length_c     3.51799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.18867
_cell_volume       158.61655
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.88729 0.11271 0.50000 1.00000
  Er2 Er 0.29957 0.70043 0.00000 1.00000
  Er3 Er 0.70043 0.29957 0.00000 1.00000
  Er4 Er 0.11271 0.88729 0.50000 1.00000
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