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La14PrEr

Alexandria ALEX

Alex-ID: agm078305577 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La14PrEr
Alex-ID
agm078305577
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
576.25
ų
Cell a
7.4011
Å
Cell b
7.4011
Å
Cell c
10.5199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La14PrEr
La
14.00 · 87.5%
Pr
1.00 · 6.3%
Er
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-78.2442
eV
Raw total energy
-78.2442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
27.2589
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC14_355_spg221

Decomposition

La7Er La9Pr LaEr2

Computed at

2025-01-09 16:15:07

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: agm078305577).

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 agm078305577
data_agm078305577
_cell_length_a     7.40115
_cell_length_b     7.40115
_cell_length_c     10.51989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.24749
_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 0.24745 0.24745 0.24827 1.00000
  La2 La 0.75255 0.75255 0.75173 1.00000
  La3 La 0.75255 0.24745 0.24827 1.00000
  La4 La 0.24745 0.75255 0.75173 1.00000
  La5 La 0.75255 0.75255 0.24827 1.00000
  La6 La 0.24745 0.24745 0.75173 1.00000
  La7 La 0.24745 0.75255 0.24827 1.00000
  La8 La 0.75255 0.24745 0.75173 1.00000
  La9 La 0.00000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.00000 1.00000
  La11 La 0.00000 0.50000 0.50000 1.00000
  La12 La 0.50000 0.00000 0.50000 1.00000
  La13 La 0.00000 0.00000 0.50000 1.00000
  La14 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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