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PrTiFe11

Alexandria ALEX

Alex-ID: agm005221632 · Space group: Imm2 (#44)

Basic Information

Formula
PrTiFe11
Alex-ID
agm005221632
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
173.13
ų
Cell a
6.5118
Å
Cell b
6.5118
Å
Cell c
6.5118
Å
α angle
137.77
°
β angle
97.55
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTiFe11
Pr
1.00 · 7.7%
Ti
1.00 · 7.7%
Fe
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.0275
eV/atom
Corrected total energy
-106.1257
eV
Raw total energy
-106.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.2799
Total magnetisation
21.2982
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

TiFe2 Pr Fe

Computed at

2023-05-06 14:43:13.718903

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: agm005221632).

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 agm005221632
data_agm005221632
_cell_length_a     6.51182
_cell_length_b     6.51182
_cell_length_c     6.51182
_cell_angle_alpha  137.76945
_cell_angle_beta   97.55194
_cell_angle_gamma  97.36147
_cell_volume       173.12751
_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 0.00519 0.00000 0.00519 1.00000
  Ti1 Ti 0.63134 0.00000 0.63134 1.00000
  Fe1 Fe 0.50006 0.49865 0.50049 1.00000
  Fe2 Fe 0.50006 0.99958 0.00141 1.00000
  Fe3 Fe 0.00183 0.00042 0.50049 1.00000
  Fe4 Fe 0.00183 0.50135 0.00141 1.00000
  Fe5 Fe 0.23665 0.50000 0.73665 1.00000
  Fe6 Fe 0.76913 0.50000 0.26913 1.00000
  Fe7 Fe 0.77115 0.27237 0.49878 1.00000
  Fe8 Fe 0.22641 0.72763 0.49878 1.00000
  Fe9 Fe 0.35598 0.00000 0.35598 1.00000
  Fe10 Fe 0.35823 0.35805 0.00018 1.00000
  Fe11 Fe 0.64212 0.64195 0.00018 1.00000
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