Navigation

HEAS Data Platform · Materials Science Database

Pr3ErIn2

Alexandria ALEX

Alex-ID: agm034475469 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3ErIn2
Alex-ID
agm034475469
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.89
ų
Cell a
6.9054
Å
Cell b
5.3420
Å
Cell c
10.1167
Å
α angle
90.00
°
β angle
92.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErIn2
Pr
6.00 · 50.0%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.3341
eV/atom
Corrected total energy
-52.9172
eV
Raw total energy
-52.9172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.6110
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_1049_spg11

Decomposition

Pr4ErIn3 Er2In Pr3In

Computed at

2025-04-15 06:07:39

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: agm034475469).

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 agm034475469
data_agm034475469
_cell_length_a     6.90539
_cell_length_b     5.34200
_cell_length_c     10.11674
_cell_angle_alpha  90.00000
_cell_angle_beta   92.30948
_cell_angle_gamma  90.00000
_cell_volume       372.88917
_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 0.81576 0.75000 0.92347 1.00000
  Pr2 Pr 0.18424 0.25000 0.07653 1.00000
  Pr3 Pr 0.47222 0.75000 0.21154 1.00000
  Pr4 Pr 0.52778 0.25000 0.78846 1.00000
  Pr5 Pr 0.70762 0.25000 0.42684 1.00000
  Pr6 Pr 0.29238 0.75000 0.57316 1.00000
  Er1 Er 0.02826 0.25000 0.71466 1.00000
  Er2 Er 0.97174 0.75000 0.28534 1.00000
  In1 In 0.70959 0.25000 0.10798 1.00000
  In2 In 0.29041 0.75000 0.89202 1.00000
  In3 In 0.78877 0.75000 0.59889 1.00000
  In4 In 0.21123 0.25000 0.40111 1.00000
Get direct link