Navigation

HEAS Data Platform · Materials Science Database

LaPr6YEr2

Alexandria ALEX

Alex-ID: agm004977751 · Space group: C2/c (#15)

Basic Information

Formula
LaPr6YEr2
Alex-ID
agm004977751
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
703.28
ų
Cell a
9.8496
Å
Cell b
9.0274
Å
Cell c
9.0274
Å
α angle
117.72
°
β angle
94.23
°
γ angle
94.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6YEr2
La
2.00 · 10.0%
Pr
12.00 · 60.0%
Y
2.00 · 10.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-96.2095
eV
Raw total energy
-96.2095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
30.0798
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

La3Pr5 PrY2 Pr YEr5

Computed at

2022-08-06 03:54:53.926464

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: agm004977751).

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 agm004977751
data_agm004977751
_cell_length_a     9.84958
_cell_length_b     9.02741
_cell_length_c     9.02741
_cell_angle_alpha  117.72130
_cell_angle_beta   94.23258
_cell_angle_gamma  94.23258
_cell_volume       703.27742
_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 0.25000 0.40617 0.59383 1.00000
  La2 La 0.75000 0.59383 0.40617 1.00000
  Pr1 Pr 0.05436 0.11045 0.76056 1.00000
  Pr2 Pr 0.44564 0.23944 0.88955 1.00000
  Pr3 Pr 0.94564 0.88955 0.23944 1.00000
  Pr4 Pr 0.55436 0.76056 0.11045 1.00000
  Pr5 Pr 0.31687 0.98275 0.43469 1.00000
  Pr6 Pr 0.18313 0.56531 0.01725 1.00000
  Pr7 Pr 0.68313 0.01725 0.56531 1.00000
  Pr8 Pr 0.81687 0.43469 0.98275 1.00000
  Pr9 Pr 0.12074 0.70463 0.49261 1.00000
  Pr10 Pr 0.37926 0.50739 0.29537 1.00000
  Pr11 Pr 0.87926 0.29537 0.50739 1.00000
  Pr12 Pr 0.62074 0.49261 0.70463 1.00000
  Y1 Y 0.25000 0.97019 0.02981 1.00000
  Y2 Y 0.75000 0.02981 0.97019 1.00000
  Er1 Er 0.45381 0.80574 0.70882 1.00000
  Er2 Er 0.04619 0.29118 0.19426 1.00000
  Er3 Er 0.54619 0.19426 0.29118 1.00000
  Er4 Er 0.95381 0.70882 0.80574 1.00000
Get direct link