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La2Pr3Er

Alexandria ALEX

Alex-ID: agm021031240 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr3Er
Alex-ID
agm021031240
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.78
ų
Cell a
9.7712
Å
Cell b
9.7712
Å
Cell c
10.4592
Å
α angle
57.74
°
β angle
122.26
°
γ angle
149.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Er
La
4.00 · 33.3%
Pr
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-57.2813
eV
Raw total energy
-57.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
20.5689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5113_spg12

Decomposition

La3Pr5 Pr LaEr2

Computed at

2025-04-15 06:22:29

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: agm021031240).

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 agm021031240
data_agm021031240
_cell_length_a     9.77116
_cell_length_b     9.77116
_cell_length_c     10.45925
_cell_angle_alpha  57.74173
_cell_angle_beta   122.25827
_cell_angle_gamma  149.03656
_cell_volume       427.78129
_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 0.91708 0.08292 0.54505 1.00000
  La2 La 0.08292 0.91708 0.45495 1.00000
  La3 La 0.75066 0.24934 0.12696 1.00000
  La4 La 0.24934 0.75066 0.87304 1.00000
  Pr1 Pr 0.08146 0.91854 0.96053 1.00000
  Pr2 Pr 0.91854 0.08146 0.03947 1.00000
  Pr3 Pr 0.58331 0.41669 0.70983 1.00000
  Pr4 Pr 0.41669 0.58331 0.29017 1.00000
  Pr5 Pr 0.75157 0.24843 0.62483 1.00000
  Pr6 Pr 0.24843 0.75157 0.37517 1.00000
  Er1 Er 0.41759 0.58241 0.79462 1.00000
  Er2 Er 0.58241 0.41759 0.20538 1.00000
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