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La4PrEr2

Alexandria ALEX

Alex-ID: agm017256026 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4PrEr2
Alex-ID
agm017256026
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.01
ų
Cell a
18.3639
Å
Cell b
18.3639
Å
Cell c
18.3639
Å
α angle
168.53
°
β angle
168.53
°
γ angle
16.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrEr2
La
4.00 · 57.1%
Pr
1.00 · 14.3%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-33.4200
eV
Raw total energy
-33.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

La5Pr La2Pr LaEr2

Computed at

2025-05-06 11:24:36

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: agm017256026).

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 agm017256026
data_agm017256026
_cell_length_a     18.36392
_cell_length_b     18.36392
_cell_length_c     18.36392
_cell_angle_alpha  168.52684
_cell_angle_beta   168.52684
_cell_angle_gamma  16.25284
_cell_volume       245.00917
_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 0.07418 0.07418 0.00000 1.00000
  La2 La 0.92582 0.92582 0.00000 1.00000
  La3 La 0.35305 0.35305 0.00000 1.00000
  La4 La 0.64695 0.64695 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.21783 0.21783 0.00000 1.00000
  Er2 Er 0.78217 0.78217 0.00000 1.00000
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