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LaPr3Er2

Alexandria ALEX

Alex-ID: agm021190656 · Space group: Cmcm (#63)

Basic Information

Formula
LaPr3Er2
Alex-ID
agm021190656
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.10
ų
Cell a
9.6963
Å
Cell b
9.6963
Å
Cell c
11.7824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3Er2
La
2.00 · 16.7%
Pr
6.00 · 50.0%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-56.7830
eV
Raw total energy
-56.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.7093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6343_spg63

Decomposition

Pr LaEr2

Computed at

2025-01-21 03:19:20

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: agm021190656).

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 agm021190656
data_agm021190656
_cell_length_a     9.69630
_cell_length_b     9.69630
_cell_length_c     11.78241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16007
_cell_volume       412.10385
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.33259 0.66741 0.99604 1.00000
  Pr2 Pr 0.66741 0.33259 0.00396 1.00000
  Pr3 Pr 0.66741 0.33259 0.49604 1.00000
  Pr4 Pr 0.33259 0.66741 0.50396 1.00000
  Pr5 Pr 0.88810 0.11190 0.25000 1.00000
  Pr6 Pr 0.11190 0.88810 0.75000 1.00000
  Er1 Er 0.55746 0.44254 0.25000 1.00000
  Er2 Er 0.44254 0.55746 0.75000 1.00000
  Er3 Er 0.22027 0.77973 0.25000 1.00000
  Er4 Er 0.77973 0.22027 0.75000 1.00000
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