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Pr3ErIn2

Alexandria ALEX

Alex-ID: agm048829265 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pr3ErIn2
Alex-ID
agm048829265
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
372.79
ų
Cell a
5.2999
Å
Cell b
6.9118
Å
Cell c
10.1767
Å
α angle
90.00
°
β angle
90.00
°
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
0.0134
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-52.8564
eV
Raw total energy
-52.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
13.1442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_896_spg11

Decomposition

Pr4ErIn3 Er2In Pr3In

Computed at

2025-03-01 06:02:28

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: agm048829265).

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 agm048829265
data_agm048829265
_cell_length_a     5.29991
_cell_length_b     6.91181
_cell_length_c     10.17670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.79230
_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 0.96506 0.54089 1.00000
  Pr2 Pr 0.50000 0.46506 0.45911 1.00000
  Pr3 Pr 0.00000 0.04674 0.95583 1.00000
  Pr4 Pr 0.50000 0.32541 0.82014 1.00000
  Pr5 Pr 0.00000 0.54674 0.04417 1.00000
  Pr6 Pr 0.50000 0.82541 0.17986 1.00000
  Er1 Er 0.00000 0.18844 0.31663 1.00000
  Er2 Er 0.00000 0.68844 0.68337 1.00000
  In1 In 0.50000 0.29521 0.14840 1.00000
  In2 In 0.00000 0.22399 0.63277 1.00000
  In3 In 0.50000 0.79521 0.85160 1.00000
  In4 In 0.00000 0.72399 0.36723 1.00000
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