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Pr4ErIn3

Alexandria ALEX

Alex-ID: agm017340148 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr4ErIn3
Alex-ID
agm017340148
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
493.08
ų
Cell a
9.4300
Å
Cell b
9.4300
Å
Cell c
9.4371
Å
α angle
83.75
°
β angle
96.25
°
γ angle
38.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErIn3
Pr
8.00 · 50.0%
Er
2.00 · 12.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-70.1129
eV
Raw total energy
-70.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
17.6899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_766_spg1

Decomposition

Pr4ErIn3

Computed at

2025-03-11 08:37:40

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: agm017340148).

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 agm017340148
data_agm017340148
_cell_length_a     9.43000
_cell_length_b     9.43000
_cell_length_c     9.43709
_cell_angle_alpha  83.74613
_cell_angle_beta   96.25387
_cell_angle_gamma  38.50072
_cell_volume       493.07731
_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 0.72227 0.08656 0.63627 1.00000
  Pr2 Pr 0.27773 0.91344 0.36373 1.00000
  Pr3 Pr 0.58574 0.77788 0.80888 1.00000
  Pr4 Pr 0.22212 0.41426 0.80888 1.00000
  Pr5 Pr 0.41426 0.22212 0.19112 1.00000
  Pr6 Pr 0.77788 0.58574 0.19112 1.00000
  Pr7 Pr 0.08656 0.72227 0.36373 1.00000
  Pr8 Pr 0.91344 0.27773 0.63627 1.00000
  Er1 Er 0.25015 0.74985 0.99977 1.00000
  Er2 Er 0.74985 0.25015 0.00023 1.00000
  In1 In 0.75000 0.75000 0.50000 1.00000
  In2 In 0.25000 0.25000 0.50000 1.00000
  In3 In 0.15640 0.15640 0.00000 1.00000
  In4 In 0.84360 0.84360 0.00000 1.00000
  In5 In 0.65675 0.34325 0.31306 1.00000
  In6 In 0.34325 0.65675 0.68694 1.00000
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