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LaPr2(Y2Ho)2

Alexandria ALEX

Alex-ID: agm031836830 · Space group: C2/m (#12)

Basic Information

Formula
LaPr2(Y2Ho)2
Alex-ID
agm031836830
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.11
ų
Cell a
9.6404
Å
Cell b
9.6404
Å
Cell c
9.6646
Å
α angle
64.73
°
β angle
115.27
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2(Y2Ho)2
La
1.00 · 11.1%
Pr
2.00 · 22.2%
Y
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.0064
eV/atom
Corrected total energy
-49.5620
eV
Raw total energy
-49.5620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_193_spg12

Decomposition

LaY2 PrYHo

Computed at

2025-01-03 20:44:20

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: agm031836830).

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 agm031836830
data_agm031836830
_cell_length_a     9.64042
_cell_length_b     9.64042
_cell_length_c     9.66465
_cell_angle_alpha  64.73393
_cell_angle_beta   115.26607
_cell_angle_gamma  158.22277
_cell_volume       300.11174
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33292 0.66708 0.00146 1.00000
  Pr2 Pr 0.66708 0.33292 0.99854 1.00000
  Y1 Y 0.81378 0.18622 0.66311 1.00000
  Y2 Y 0.18622 0.81378 0.33689 1.00000
  Y3 Y 0.51909 0.48091 0.33823 1.00000
  Y4 Y 0.48091 0.51909 0.66177 1.00000
  Ho1 Ho 0.85223 0.14777 0.33718 1.00000
  Ho2 Ho 0.14777 0.85223 0.66282 1.00000
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