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HEAS Data Platform · Materials Science Database

Tb4FeSn

Alexandria ALEX

Alex-ID: agm005805494 · Space group: C2/c (#15)

Basic Information

Formula
Tb4FeSn
Alex-ID
agm005805494
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.98
ų
Cell a
6.0276
Å
Cell b
7.8984
Å
Cell c
7.8984
Å
α angle
113.26
°
β angle
100.49
°
γ angle
100.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4FeSn
Tb
8.00 · 66.7%
Fe
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.2841
eV/atom
Corrected total energy
-65.3993
eV
Raw total energy
-65.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.3820
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

TbFe2 Tb5Sn3 Tb

Computed at

2023-07-28 06:28:39.199965

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: agm005805494).

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 agm005805494
data_agm005805494
_cell_length_a     6.02758
_cell_length_b     7.89842
_cell_length_c     7.89842
_cell_angle_alpha  113.25821
_cell_angle_beta   100.49485
_cell_angle_gamma  100.49481
_cell_volume       325.98153
_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 0.87436 0.64506 0.79131 1.00000
  Tb2 Tb 0.05093 0.94505 0.27007 1.00000
  Tb3 Tb 0.62564 0.20869 0.35494 1.00000
  Tb4 Tb 0.44907 0.72993 0.05495 1.00000
  Tb5 Tb 0.55093 0.27007 0.94505 1.00000
  Tb6 Tb 0.37436 0.79131 0.64506 1.00000
  Tb7 Tb 0.94907 0.05495 0.72993 1.00000
  Tb8 Tb 0.12564 0.35494 0.20869 1.00000
  Fe1 Fe 0.25000 0.00035 0.99965 1.00000
  Fe2 Fe 0.75000 0.99965 0.00035 1.00000
  Sn1 Sn 0.75000 0.62804 0.37196 1.00000
  Sn2 Sn 0.25000 0.37196 0.62804 1.00000
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