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La3(PrTi)2

Alexandria ALEX

Alex-ID: agm010079474 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3(PrTi)2
Alex-ID
agm010079474
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.34
ų
Cell a
3.5344
Å
Cell b
8.1856
Å
Cell c
8.5022
Å
α angle
63.83
°
β angle
89.87
°
γ angle
77.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrTi)2
La
3.00 · 42.9%
Pr
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
0.2111
eV/atom
Corrected total energy
-38.6624
eV
Raw total energy
-38.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6337
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

La2Pr LaPr Ti

Computed at

2024-06-01 23:18:32.168424

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: agm010079474).

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 agm010079474
data_agm010079474
_cell_length_a     3.53444
_cell_length_b     8.18564
_cell_length_c     8.50217
_cell_angle_alpha  63.83343
_cell_angle_beta   89.87141
_cell_angle_gamma  77.52051
_cell_volume       214.33790
_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 0.00000 0.00000 1.00000
  La2 La 0.79647 0.40321 0.69742 1.00000
  La3 La 0.20353 0.59679 0.30258 1.00000
  Pr1 Pr 0.87703 0.24917 0.20307 1.00000
  Pr2 Pr 0.12297 0.75083 0.79693 1.00000
  Ti1 Ti 0.56676 0.87074 0.43167 1.00000
  Ti2 Ti 0.43324 0.12926 0.56833 1.00000
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