Navigation

HEAS Data Platform · Materials Science Database

La2Pr(NdHo)2

Alexandria ALEX

Alex-ID: agm024650573 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pr(NdHo)2
Alex-ID
agm024650573
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.93
ų
Cell a
6.3489
Å
Cell b
6.3489
Å
Cell c
8.1322
Å
α angle
82.63
°
β angle
97.37
°
γ angle
131.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr(NdHo)2
La
2.00 · 28.6%
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0248
eV/atom
Corrected total energy
-33.1669
eV
Raw total energy
-33.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_73_spg12

Decomposition

Pr(NdHo3)2 La3Pr5 LaHo2 La3PrNd4

Computed at

2025-06-19 07:51:19

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: agm024650573).

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 agm024650573
data_agm024650573
_cell_length_a     6.34888
_cell_length_b     6.34888
_cell_length_c     8.13218
_cell_angle_alpha  82.62592
_cell_angle_beta   97.37408
_cell_angle_gamma  131.53458
_cell_volume       242.92925
_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 0.28626 0.71374 0.85368 1.00000
  La2 La 0.71374 0.28626 0.14632 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.42689 0.57311 0.29153 1.00000
  Nd2 Nd 0.57311 0.42689 0.70847 1.00000
  Ho1 Ho 0.85783 0.14217 0.57015 1.00000
  Ho2 Ho 0.14217 0.85783 0.42985 1.00000
Get direct link