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La2Pr3Er5

Alexandria ALEX

Alex-ID: agm005606866 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Pr3Er5
Alex-ID
agm005606866
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
675.97
ų
Cell a
9.2959
Å
Cell b
9.2959
Å
Cell c
11.2866
Å
α angle
123.58
°
β angle
123.58
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Er5
La
4.00 · 20.0%
Pr
6.00 · 30.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
0.1736
eV/atom
Corrected total energy
-90.5702
eV
Raw total energy
-90.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
28.2191
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pr2Er7 Pr LaEr2

Computed at

2023-06-25 00:39:37.614345

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: agm005606866).

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 agm005606866
data_agm005606866
_cell_length_a     9.29589
_cell_length_b     9.29588
_cell_length_c     11.28661
_cell_angle_alpha  123.57954
_cell_angle_beta   123.58041
_cell_angle_gamma  69.93223
_cell_volume       675.97298
_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 0.76741 0.01978 0.74243 1.00000
  La2 La 0.23259 0.98022 0.25757 1.00000
  La3 La 0.47502 0.72266 0.74243 1.00000
  La4 La 0.52498 0.27734 0.25757 1.00000
  Pr1 Pr 0.23002 0.98003 0.96004 1.00000
  Pr2 Pr 0.76998 0.01997 0.03996 1.00000
  Pr3 Pr 0.72771 0.48037 0.25319 1.00000
  Pr4 Pr 0.27229 0.51963 0.74681 1.00000
  Pr5 Pr 0.02549 0.77283 0.25321 1.00000
  Pr6 Pr 0.97451 0.22717 0.74679 1.00000
  Er1 Er 0.27353 0.52353 0.04705 1.00000
  Er2 Er 0.72647 0.47647 0.95295 1.00000
  Er3 Er 0.02683 0.77683 0.55366 1.00000
  Er4 Er 0.52788 0.27788 0.55576 1.00000
  Er5 Er 0.97317 0.22317 0.44634 1.00000
  Er6 Er 0.47212 0.72212 0.44424 1.00000
  Er7 Er 0.86816 0.61105 0.73019 1.00000
  Er8 Er 0.13184 0.38895 0.26981 1.00000
  Er9 Er 0.36202 0.11912 0.73018 1.00000
  Er10 Er 0.63798 0.88088 0.26982 1.00000
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