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La2Pr5Er2

Alexandria ALEX

Alex-ID: agm009869002 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr5Er2
Alex-ID
agm009869002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.28
ų
Cell a
9.8162
Å
Cell b
9.8162
Å
Cell c
9.1396
Å
α angle
76.55
°
β angle
103.45
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Er2
La
2.00 · 22.2%
Pr
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-42.8127
eV
Raw total energy
-42.8126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6461
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_984_spg2

Decomposition

La3Pr5 Pr LaEr2

Computed at

2025-02-27 10:29:38

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: agm009869002).

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 agm009869002
data_agm009869002
_cell_length_a     9.81618
_cell_length_b     9.81618
_cell_length_c     9.13960
_cell_angle_alpha  76.55457
_cell_angle_beta   103.44543
_cell_angle_gamma  158.23403
_cell_volume       317.28008
_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 0.33479 0.66521 0.50808 1.00000
  La2 La 0.66521 0.33479 0.49192 1.00000
  Pr1 Pr 0.40848 0.59152 0.16293 1.00000
  Pr2 Pr 0.59152 0.40848 0.83707 1.00000
  Pr3 Pr 0.25983 0.74017 0.83014 1.00000
  Pr4 Pr 0.74017 0.25983 0.16986 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.92801 0.07199 0.83679 1.00000
  Er2 Er 0.07199 0.92801 0.16321 1.00000
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