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La8Pr4Er3

Alexandria ALEX

Alex-ID: agm003385293 · Space group: C2/m (#12)

Basic Information

Formula
La8Pr4Er3
Alex-ID
agm003385293
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
538.12
ų
Cell a
6.9356
Å
Cell b
9.4597
Å
Cell c
9.4597
Å
α angle
82.68
°
β angle
111.38
°
γ angle
111.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr4Er3
La
8.00 · 53.3%
Pr
4.00 · 26.7%
Er
3.00 · 20.0%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
0.2825
eV/atom
Corrected total energy
-68.0061
eV
Raw total energy
-68.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9002
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

LaPr La2Pr LaEr2

Computed at

2022-03-14 11:27:17.407513

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: agm003385293).

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 agm003385293
data_agm003385293
_cell_length_a     6.93560
_cell_length_b     9.45965
_cell_length_c     9.45965
_cell_angle_alpha  82.67874
_cell_angle_beta   111.38305
_cell_angle_gamma  111.38305
_cell_volume       538.11855
_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 0.29870 0.24571 0.24571 1.00000
  La2 La 0.00000 0.69951 0.30049 1.00000
  La3 La 0.82759 0.30366 0.30366 1.00000
  La4 La 0.50000 0.75313 0.24687 1.00000
  La5 La 0.50000 0.24687 0.75313 1.00000
  La6 La 0.17241 0.69634 0.69634 1.00000
  La7 La 0.00000 0.30049 0.69951 1.00000
  La8 La 0.70130 0.75429 0.75429 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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