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PrY2(Ti2Nb)3

Alexandria ALEX

Alex-ID: agm033449607 · Space group: Cm (#8)

Basic Information

Formula
PrY2(Ti2Nb)3
Alex-ID
agm033449607
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
249.73
ų
Cell a
5.8107
Å
Cell b
5.8107
Å
Cell c
10.3213
Å
α angle
71.91
°
β angle
71.91
°
γ angle
49.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(Ti2Nb)3
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Ti
6.00 · 50.0%
Nb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2269
eV/atom
Formation energy
0.2194
eV/atom
Corrected total energy
-92.6558
eV
Raw total energy
-92.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
18.1905
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

PrY2 Ti TiNb7

Computed at

2024-10-22 22:39:20.538449

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: agm033449607).

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 agm033449607
data_agm033449607
_cell_length_a     5.81069
_cell_length_b     5.81069
_cell_length_c     10.32125
_cell_angle_alpha  71.90634
_cell_angle_beta   71.90634
_cell_angle_gamma  49.69910
_cell_volume       249.72589
_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
  Pr1 Pr 0.16206 0.16206 0.23817 1.00000
  Y1 Y 0.85475 0.85475 0.15994 1.00000
  Y2 Y 0.54657 0.54657 0.13557 1.00000
  Ti1 Ti 0.80258 0.80258 0.87351 1.00000
  Ti2 Ti 0.90011 0.90011 0.47024 1.00000
  Ti3 Ti 0.59328 0.59328 0.45932 1.00000
  Ti4 Ti 0.11506 0.11506 0.89776 1.00000
  Ti5 Ti 0.43093 0.43093 0.90169 1.00000
  Ti6 Ti 0.28204 0.28204 0.45791 1.00000
  Nb1 Nb 0.03095 0.03095 0.66648 1.00000
  Nb2 Nb 0.35425 0.35425 0.67901 1.00000
  Nb3 Nb 0.67745 0.67745 0.68515 1.00000
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