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TbTiFe11

Alexandria ALEX

Alex-ID: agm005267439 · Space group: Imm2 (#44)

Basic Information

Formula
TbTiFe11
Alex-ID
agm005267439
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
169.11
ų
Cell a
6.4419
Å
Cell b
6.4419
Å
Cell c
6.4419
Å
α angle
137.20
°
β angle
97.89
°
γ angle
97.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTiFe11
Tb
1.00 · 7.7%
Ti
1.00 · 7.7%
Fe
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-106.5990
eV
Raw total energy
-106.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
12.0392
Total magnetisation
21.1250
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

TbTi2Fe9 TbFe3 Fe

Computed at

2023-05-06 14:40:08.273572

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: agm005267439).

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 agm005267439
data_agm005267439
_cell_length_a     6.44189
_cell_length_b     6.44189
_cell_length_c     6.44189
_cell_angle_alpha  137.20060
_cell_angle_beta   97.89432
_cell_angle_gamma  97.40699
_cell_volume       169.10542
_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
  Tb1 Tb 0.00575 0.00575 0.00000 1.00000
  Ti1 Ti 0.63126 0.63126 0.00000 1.00000
  Fe1 Fe 0.23215 0.73215 0.50000 1.00000
  Fe2 Fe 0.77289 0.27289 0.50000 1.00000
  Fe3 Fe 0.78011 0.49930 0.28080 1.00000
  Fe4 Fe 0.21850 0.49930 0.71920 1.00000
  Fe5 Fe 0.50028 0.50062 0.49858 1.00000
  Fe6 Fe 0.50028 0.00170 0.99966 1.00000
  Fe7 Fe 0.00204 0.50062 0.00034 1.00000
  Fe8 Fe 0.00204 0.00170 0.50142 1.00000
  Fe9 Fe 0.35419 0.35419 0.00000 1.00000
  Fe10 Fe 0.35634 0.00025 0.35609 1.00000
  Fe11 Fe 0.64417 0.00025 0.64391 1.00000
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