Navigation

HEAS Data Platform · Materials Science Database

La2Tb(PrY)2

Alexandria ALEX

Alex-ID: agm025283620 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb(PrY)2
Alex-ID
agm025283620
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.19
ų
Cell a
6.3046
Å
Cell b
6.3046
Å
Cell c
8.2258
Å
α angle
82.45
°
β angle
97.55
°
γ angle
131.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(PrY)2
La
2.00 · 28.6%
Tb
1.00 · 14.3%
Pr
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-36.8255
eV
Raw total energy
-36.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

LaY2 LaTb4Pr3 La3Pr5

Computed at

2025-05-23 08:48:58

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: agm025283620).

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 agm025283620
data_agm025283620
_cell_length_a     6.30459
_cell_length_b     6.30459
_cell_length_c     8.22580
_cell_angle_alpha  82.45035
_cell_angle_beta   97.54965
_cell_angle_gamma  131.26675
_cell_volume       243.18726
_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 0.28634 0.71366 0.85991 1.00000
  La2 La 0.71366 0.28634 0.14009 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.85728 0.14272 0.57494 1.00000
  Pr2 Pr 0.14272 0.85728 0.42506 1.00000
  Y1 Y 0.42863 0.57137 0.28835 1.00000
  Y2 Y 0.57137 0.42863 0.71165 1.00000
Get direct link