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Pr3Er4

Alexandria ALEX

Alex-ID: agm016694797 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr3Er4
Alex-ID
agm016694797
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.30
ų
Cell a
3.5932
Å
Cell b
3.5932
Å
Cell c
18.0188
Å
α angle
84.25
°
β angle
95.75
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er4
Pr
3.00 · 42.9%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-32.3907
eV
Raw total energy
-32.3907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_235_spg71

Decomposition

Pr2Er7 Pr

Computed at

2025-05-27 08:01:29

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: agm016694797).

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 agm016694797
data_agm016694797
_cell_length_a     3.59322
_cell_length_b     3.59322
_cell_length_c     18.01877
_cell_angle_alpha  84.25435
_cell_angle_beta   95.74565
_cell_angle_gamma  89.98169
_cell_volume       230.30000
_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 0.92443 0.07557 0.34835 1.00000
  Pr2 Pr 0.07557 0.92443 0.65165 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.78425 0.21575 0.06786 1.00000
  Er2 Er 0.21575 0.78425 0.93214 1.00000
  Er3 Er 0.64749 0.35251 0.79595 1.00000
  Er4 Er 0.35251 0.64749 0.20405 1.00000
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