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Pr4Er3

Alexandria ALEX

Alex-ID: agm007911032 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Er3
Alex-ID
agm007911032
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.67
ų
Cell a
6.2686
Å
Cell b
6.2686
Å
Cell c
8.1083
Å
α angle
82.67
°
β angle
82.67
°
γ angle
48.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er3
Pr
4.00 · 57.1%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-32.6563
eV
Raw total energy
-32.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7119
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_229_spg12

Decomposition

Pr2Er7 Pr

Computed at

2024-05-10 13:08:13.290581

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: agm007911032).

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 agm007911032
data_agm007911032
_cell_length_a     6.26855
_cell_length_b     6.26855
_cell_length_c     8.10831
_cell_angle_alpha  82.67465
_cell_angle_beta   82.67465
_cell_angle_gamma  48.33079
_cell_volume       235.66782
_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 0.57086 0.57086 0.28821 1.00000
  Pr2 Pr 0.42914 0.42914 0.71179 1.00000
  Pr3 Pr 0.28652 0.28652 0.14519 1.00000
  Pr4 Pr 0.71348 0.71348 0.85481 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14332 0.14332 0.57173 1.00000
  Er3 Er 0.85668 0.85668 0.42827 1.00000
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