Navigation

HEAS Data Platform · Materials Science Database

Tb(Er3Fe)2

Alexandria ALEX

Alex-ID: agm005808734 · Space group: Immm (#71)

Basic Information

Formula
Tb(Er3Fe)2
Alex-ID
agm005808734
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.68
ų
Cell a
8.4479
Å
Cell b
8.4479
Å
Cell c
8.4479
Å
α angle
107.85
°
β angle
111.35
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Er3Fe)2
Tb
2.00 · 11.1%
Er
12.00 · 66.7%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-97.2810
eV
Raw total energy
-97.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
19.4196
Total magnetisation
0.9694
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tb5Er Er3Fe ErFe2

Computed at

2023-07-07 02:20:15.999373

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: agm005808734).

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 agm005808734
data_agm005808734
_cell_length_a     8.44791
_cell_length_b     8.44791
_cell_length_c     8.44791
_cell_angle_alpha  107.85442
_cell_angle_beta   111.35021
_cell_angle_gamma  109.22828
_cell_volume       463.67550
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.53003 0.81329 0.71674 1.00000
  Er2 Er 0.46997 0.18671 0.28326 1.00000
  Er3 Er 0.09655 0.81329 0.28326 1.00000
  Er4 Er 0.90345 0.18671 0.71674 1.00000
  Er5 Er 0.78273 0.02450 0.24177 1.00000
  Er6 Er 0.21727 0.97550 0.75823 1.00000
  Er7 Er 0.21727 0.45904 0.24177 1.00000
  Er8 Er 0.78273 0.54096 0.75823 1.00000
  Er9 Er 0.68263 0.32215 0.00477 1.00000
  Er10 Er 0.31737 0.67785 0.99523 1.00000
  Er11 Er 0.31737 0.32215 0.63952 1.00000
  Er12 Er 0.68263 0.67785 0.36048 1.00000
  Fe1 Fe 0.50000 0.10898 0.60898 1.00000
  Fe2 Fe 0.50000 0.89102 0.39102 1.00000
  Fe3 Fe 0.69256 0.69256 1.00000 1.00000
  Fe4 Fe 0.30744 0.30744 0.00000 1.00000
Get direct link