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LaPr6Er5

Alexandria ALEX

Alex-ID: agm006117817 · Space group: Immm (#71)

Basic Information

Formula
LaPr6Er5
Alex-ID
agm006117817
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
406.50
ų
Cell a
5.1695
Å
Cell b
10.1801
Å
Cell c
9.6056
Å
α angle
122.01
°
β angle
105.62
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6Er5
Pr
6.00 · 50.0%
Er
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-56.1780
eV
Raw total energy
-56.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
16.9668
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr2Er7 Pr LaEr2

Computed at

2023-08-30 07:41:00.363010

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: agm006117817).

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 agm006117817
data_agm006117817
_cell_length_a     5.16954
_cell_length_b     10.18013
_cell_length_c     9.60556
_cell_angle_alpha  122.00753
_cell_angle_beta   105.61501
_cell_angle_gamma  89.99222
_cell_volume       406.50267
_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 0.83344 0.58117 0.66678 1.00000
  Pr2 Pr 0.83341 0.08554 0.66670 1.00000
  Pr3 Pr 0.50000 0.74622 0.00004 1.00000
  Pr4 Pr 0.50000 0.25378 0.99996 1.00000
  Pr5 Pr 0.16659 0.91446 0.33330 1.00000
  Pr6 Pr 0.16656 0.41883 0.33322 1.00000
  Er1 Er 0.66847 0.16837 0.33687 1.00000
  Er2 Er 0.33238 0.33228 0.66468 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66762 0.66772 0.33532 1.00000
  Er5 Er 0.33153 0.83163 0.66313 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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