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LaTb2PrIn4

Alexandria ALEX

Alex-ID: agm030512759 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTb2PrIn4
Alex-ID
agm030512759
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
457.12
ų
Cell a
7.7113
Å
Cell b
7.6902
Å
Cell c
7.7083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2PrIn4
La
2.00 · 12.5%
Tb
4.00 · 25.0%
Pr
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.4772
eV/atom
Corrected total energy
-67.7436
eV
Raw total energy
-67.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1336_spg123

Decomposition

LaTbIn2 TbPrIn2

Computed at

2025-01-18 09:06:15

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: agm030512759).

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 agm030512759
data_agm030512759
_cell_length_a     7.71134
_cell_length_b     7.69021
_cell_length_c     7.70831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.11688
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  In1 In 0.75928 0.75659 0.75940 1.00000
  In2 In 0.75928 0.24341 0.75940 1.00000
  In3 In 0.24072 0.75659 0.24060 1.00000
  In4 In 0.24072 0.24341 0.24060 1.00000
  In5 In 0.24072 0.75659 0.75940 1.00000
  In6 In 0.75928 0.75659 0.24060 1.00000
  In7 In 0.24072 0.24341 0.75940 1.00000
  In8 In 0.75928 0.24341 0.24060 1.00000
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