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La5PrEr2

Alexandria ALEX

Alex-ID: agm043336655 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La5PrEr2
Alex-ID
agm043336655
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.65
ų
Cell a
7.3378
Å
Cell b
7.3378
Å
Cell c
7.3378
Å
α angle
120.01
°
β angle
119.38
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrEr2
La
5.00 · 62.5%
Pr
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-38.4460
eV
Raw total energy
-38.4460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
11.3856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_423_spg2

Decomposition

La5Pr La2Pr LaEr2

Computed at

2025-07-01 23:42:38

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: agm043336655).

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 agm043336655
data_agm043336655
_cell_length_a     7.33777
_cell_length_b     7.33777
_cell_length_c     7.33777
_cell_angle_alpha  120.00587
_cell_angle_beta   119.37563
_cell_angle_gamma  90.53734
_cell_volume       280.65075
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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