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HEAS Data Platform · Materials Science Database

TbErAl4Fe3

Alexandria ALEX

Alex-ID: agm085777416 · Space group: P6/mmm (#191)

Basic Information

Formula
TbErAl4Fe3
Alex-ID
agm085777416
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
158.68
ų
Cell a
5.2311
Å
Cell b
5.2311
Å
Cell c
6.6958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErAl4Fe3
Tb
1.00 · 11.1%
Er
1.00 · 11.1%
Al
4.00 · 44.4%
Fe
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2647
eV/atom
Formation energy
-0.1308
eV/atom
Corrected total energy
-50.7430
eV
Raw total energy
-50.7430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4682
Total magnetisation
4.4010
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

ErAlFe2 TbAlFe2 Er(AlFe)6 TbAl2

Computed at

2025-02-22 23:04:12

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: agm085777416).

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 agm085777416
data_agm085777416
_cell_length_a     5.23114
_cell_length_b     5.23114
_cell_length_c     6.69581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.68171
_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 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.79716 1.00000
  Al2 Al 0.66667 0.33333 0.20284 1.00000
  Al3 Al 0.66667 0.33333 0.79716 1.00000
  Al4 Al 0.33333 0.66667 0.20284 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
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