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PrEr3In4

Alexandria ALEX

Alex-ID: agm017223333 · Space group: I4/mmm (#139)

Basic Information

Formula
PrEr3In4
Alex-ID
agm017223333
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.10
ų
Cell a
5.3341
Å
Cell b
5.3341
Å
Cell c
8.4531
Å
α angle
71.49
°
β angle
108.51
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3In4
Pr
1.00 · 12.5%
Er
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.4366
eV/atom
Corrected total energy
-33.0439
eV
Raw total energy
-33.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
4.1723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

PrErIn2 ErIn

Computed at

2025-02-24 15:00:14

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: agm017223333).

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 agm017223333
data_agm017223333
_cell_length_a     5.33407
_cell_length_b     5.33407
_cell_length_c     8.45306
_cell_angle_alpha  71.48702
_cell_angle_beta   108.51298
_cell_angle_gamma  90.43831
_cell_volume       215.09718
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.75458 0.24542 0.50946 1.00000
  Er3 Er 0.24542 0.75458 0.49054 1.00000
  In1 In 0.37042 0.12945 0.74082 1.00000
  In2 In 0.62958 0.87055 0.25918 1.00000
  In3 In 0.12945 0.37042 0.25918 1.00000
  In4 In 0.87055 0.62958 0.74082 1.00000
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