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Pr4ErIn

Alexandria ALEX

Alex-ID: agm003737592 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr4ErIn
Alex-ID
agm003737592
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
425.95
ų
Cell a
5.0898
Å
Cell b
6.3508
Å
Cell c
13.4209
Å
α angle
90.00
°
β angle
100.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErIn
Pr
8.00 · 66.7%
Er
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-51.3368
eV
Raw total energy
-51.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
15.0394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1209_spg36

Decomposition

Pr2Er7 Pr3In Pr

Computed at

2022-04-18 16:16:45.215147

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: agm003737592).

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 agm003737592
data_agm003737592
_cell_length_a     5.08982
_cell_length_b     6.35078
_cell_length_c     13.42094
_cell_angle_alpha  90.00000
_cell_angle_beta   100.93074
_cell_angle_gamma  90.00000
_cell_volume       425.95223
_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 0.89207 0.20125 0.78414 1.00000
  Pr2 Pr 0.10793 0.70125 0.21586 1.00000
  Pr3 Pr 0.47566 0.99412 0.95131 1.00000
  Pr4 Pr 0.52434 0.49412 0.04869 1.00000
  Pr5 Pr 0.67772 0.50296 0.35544 1.00000
  Pr6 Pr 0.32228 0.00296 0.64456 1.00000
  Pr7 Pr 0.72697 0.97889 0.45393 1.00000
  Pr8 Pr 0.27303 0.47889 0.54607 1.00000
  Er1 Er 0.59982 0.06730 0.19965 1.00000
  Er2 Er 0.40018 0.56730 0.80035 1.00000
  In1 In 0.83692 0.68887 0.67385 1.00000
  In2 In 0.16308 0.18887 0.32615 1.00000
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