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LaTb2(PrY)2

Alexandria ALEX

Alex-ID: agm011571007 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTb2(PrY)2
Alex-ID
agm011571007
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.72
ų
Cell a
8.7461
Å
Cell b
8.7461
Å
Cell c
8.9656
Å
α angle
61.37
°
β angle
61.37
°
γ angle
23.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(PrY)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-36.4762
eV
Raw total energy
-36.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

LaY2 LaTb4Pr3 PrY2

Computed at

2024-05-10 19:05:34.893901

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: agm011571007).

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 agm011571007
data_agm011571007
_cell_length_a     8.74613
_cell_length_b     8.74613
_cell_length_c     8.96561
_cell_angle_alpha  61.37042
_cell_angle_beta   61.37042
_cell_angle_gamma  23.63089
_cell_volume       239.71767
_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
  Tb1 Tb 0.92920 0.92920 0.42904 1.00000
  Tb2 Tb 0.07080 0.07080 0.57096 1.00000
  Pr1 Pr 0.35859 0.35859 0.83388 1.00000
  Pr2 Pr 0.64141 0.64141 0.16612 1.00000
  Y1 Y 0.29398 0.29398 0.29822 1.00000
  Y2 Y 0.70602 0.70602 0.70178 1.00000
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