Navigation

HEAS Data Platform · Materials Science Database

La3(PrDy)2

Alexandria ALEX

Alex-ID: agm009696375 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3(PrDy)2
Alex-ID
agm009696375
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.10
ų
Cell a
6.3354
Å
Cell b
6.3354
Å
Cell c
11.0568
Å
α angle
84.49
°
β angle
84.49
°
γ angle
33.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrDy)2
La
3.00 · 42.9%
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-33.4011
eV
Raw total energy
-33.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_244_spg12

Decomposition

LaPr La2Pr LaDy4

Computed at

2024-05-14 10:08:16.472859

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: agm009696375).

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 agm009696375
data_agm009696375
_cell_length_a     6.33545
_cell_length_b     6.33545
_cell_length_c     11.05678
_cell_angle_alpha  84.48884
_cell_angle_beta   84.48884
_cell_angle_gamma  33.87295
_cell_volume       246.10111
_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
  La2 La 0.85606 0.85606 0.57440 1.00000
  La3 La 0.14394 0.14394 0.42560 1.00000
  Pr1 Pr 0.57402 0.57402 0.71732 1.00000
  Pr2 Pr 0.42598 0.42598 0.28268 1.00000
  Dy1 Dy 0.28650 0.28650 0.86208 1.00000
  Dy2 Dy 0.71350 0.71350 0.13792 1.00000
Get direct link