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La5Tb2Pr3

Alexandria ALEX

Alex-ID: agm005607018 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La5Tb2Pr3
Alex-ID
agm005607018
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
723.89
ų
Cell a
10.2980
Å
Cell b
10.3196
Å
Cell c
11.4729
Å
α angle
129.61
°
β angle
129.57
°
γ angle
65.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb2Pr3
La
10.00 · 50.0%
Tb
4.00 · 20.0%
Pr
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1453
eV/atom
Corrected total energy
-93.6006
eV
Raw total energy
-93.6006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
34.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

La3Tb4Pr La2Pr LaPr

Computed at

2023-06-24 21:08:01.734157

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: agm005607018).

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 agm005607018
data_agm005607018
_cell_length_a     10.29797
_cell_length_b     10.31961
_cell_length_c     11.47286
_cell_angle_alpha  129.61081
_cell_angle_beta   129.57004
_cell_angle_gamma  65.25900
_cell_volume       723.89046
_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 0.27272 0.52272 0.04543 1.00000
  La2 La 0.72728 0.47728 0.95457 1.00000
  La3 La 0.02584 0.77584 0.55169 1.00000
  La4 La 0.51976 0.26976 0.53951 1.00000
  La5 La 0.97416 0.22416 0.44831 1.00000
  La6 La 0.48024 0.73024 0.46049 1.00000
  La7 La 0.87858 0.63183 0.75279 1.00000
  La8 La 0.12142 0.36817 0.24721 1.00000
  La9 La 0.37420 0.12096 0.75279 1.00000
  La10 La 0.62580 0.87904 0.24721 1.00000
  Tb1 Tb 0.77903 0.03189 0.75163 1.00000
  Tb2 Tb 0.22097 0.96811 0.24837 1.00000
  Tb3 Tb 0.47260 0.71974 0.75163 1.00000
  Tb4 Tb 0.52740 0.28026 0.24837 1.00000
  Pr1 Pr 0.23189 0.98189 0.96379 1.00000
  Pr2 Pr 0.76811 0.01811 0.03621 1.00000
  Pr3 Pr 0.71949 0.47325 0.25028 1.00000
  Pr4 Pr 0.28051 0.52675 0.74972 1.00000
  Pr5 Pr 0.03080 0.77703 0.25028 1.00000
  Pr6 Pr 0.96920 0.22297 0.74972 1.00000
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