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Tb2(AlFe)5

Alexandria ALEX

Alex-ID: agm005659524 · Space group: Pmmm (#47)

Basic Information

Formula
Tb2(AlFe)5
Alex-ID
agm005659524
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
191.19
ų
Cell a
4.0710
Å
Cell b
5.1438
Å
Cell c
9.1301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(AlFe)5
Tb
2.00 · 16.7%
Al
5.00 · 41.7%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.2938
eV/atom
Corrected total energy
-73.8316
eV
Raw total energy
-73.8316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
9.8904
Total magnetisation
8.0662
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Tb(AlFe)6 TbAlFe2 TbAl2

Computed at

2023-06-18 20:31:51.171668

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: agm005659524).

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 agm005659524
data_agm005659524
_cell_length_a     4.07102
_cell_length_b     5.14383
_cell_length_c     9.13008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.18956
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.33095 1.00000
  Al2 Al 0.00000 0.00000 0.81450 1.00000
  Al3 Al 0.00000 0.00000 0.18550 1.00000
  Al4 Al 0.00000 0.50000 0.66905 1.00000
  Al5 Al 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.74322 0.25365 1.00000
  Fe3 Fe 0.50000 0.25678 0.74635 1.00000
  Fe4 Fe 0.50000 0.25678 0.25365 1.00000
  Fe5 Fe 0.50000 0.74322 0.74635 1.00000
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