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LaTb2(PrY2)2

Alexandria ALEX

Alex-ID: agm004558014 · Space group: C2/m (#12)

Basic Information

Formula
LaTb2(PrY2)2
Alex-ID
agm004558014
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.20
ų
Cell a
3.6532
Å
Cell b
9.6515
Å
Cell c
9.6895
Å
α angle
115.24
°
β angle
90.00
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(PrY2)2
La
1.00 · 11.1%
Tb
2.00 · 22.2%
Pr
2.00 · 22.2%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-49.6466
eV
Raw total energy
-49.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2839
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_214_spg12

Decomposition

LaTb4Pr3 LaY2 Tb5Pr PrY2

Computed at

2022-06-19 22:57:56.144785

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: agm004558014).

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 agm004558014
data_agm004558014
_cell_length_a     3.65323
_cell_length_b     9.65152
_cell_length_c     9.68948
_cell_angle_alpha  115.23586
_cell_angle_beta   90.00000
_cell_angle_gamma  100.90942
_cell_volume       302.19773
_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 0.85260 0.70521 0.33717 1.00000
  Tb2 Tb 0.14740 0.29479 0.66283 1.00000
  Pr1 Pr 0.33304 0.66607 0.00053 1.00000
  Pr2 Pr 0.66696 0.33393 0.99947 1.00000
  Y1 Y 0.81369 0.62737 0.66293 1.00000
  Y2 Y 0.18631 0.37263 0.33707 1.00000
  Y3 Y 0.51957 0.03913 0.33772 1.00000
  Y4 Y 0.48043 0.96087 0.66228 1.00000
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