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Pr6Er5In

Alexandria ALEX

Alex-ID: agm006116033 · Space group: Immm (#71)

Basic Information

Formula
Pr6Er5In
Alex-ID
agm006116033
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
389.81
ų
Cell a
5.0946
Å
Cell b
9.5049
Å
Cell c
9.5049
Å
α angle
107.95
°
β angle
105.54
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Er5In
Pr
6.00 · 50.0%
In
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.0501
eV/atom
Corrected total energy
-54.8883
eV
Raw total energy
-54.8883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
15.8967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr2Er7 Pr3In Pr

Computed at

2023-08-29 05:23:19.146613

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: agm006116033).

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 agm006116033
data_agm006116033
_cell_length_a     5.09465
_cell_length_b     9.50491
_cell_length_c     9.50491
_cell_angle_alpha  107.95398
_cell_angle_beta   105.53514
_cell_angle_gamma  105.53513
_cell_volume       389.81467
_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 0.24596 0.07922 0.41262 1.00000
  Pr2 Pr 0.75404 0.58738 0.92078 1.00000
  Pr3 Pr 0.74539 0.24557 0.24557 1.00000
  Pr4 Pr 0.25461 0.75443 0.75443 1.00000
  Pr5 Pr 0.24596 0.41262 0.07922 1.00000
  Pr6 Pr 0.75404 0.92078 0.58738 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.16700 0.83300 1.00000
  Er2 Er 0.00000 0.33555 0.66445 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 1.00000 0.66445 0.33555 1.00000
  Er5 Er 0.50000 0.83300 0.16700 1.00000
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