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La4PrEr

Alexandria ALEX

Alex-ID: agm070054729 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La4PrEr
Alex-ID
agm070054729
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
214.20
ų
Cell a
8.2195
Å
Cell b
8.2195
Å
Cell c
5.2294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrEr
La
4.00 · 66.7%
Pr
1.00 · 16.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-28.9336
eV
Raw total energy
-28.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
11.3497
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

La5Pr La2Pr LaEr2

Computed at

2025-04-14 11:01:55

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: agm070054729).

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 agm070054729
data_agm070054729
_cell_length_a     8.21954
_cell_length_b     8.21954
_cell_length_c     5.22936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.67837
_cell_volume       214.20147
_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 0.66622 0.33378 0.50000 1.00000
  La2 La 0.33378 0.66622 0.50000 1.00000
  La3 La 0.16520 0.83480 0.00000 1.00000
  La4 La 0.83480 0.16520 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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