Navigation

HEAS Data Platform · Materials Science Database

TbFe2Ni3

Alexandria ALEX

Alex-ID: agm034271704 · Space group: Cmmm (#65)

Basic Information

Formula
TbFe2Ni3
Alex-ID
agm034271704
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.94
ų
Cell a
4.9826
Å
Cell b
4.9826
Å
Cell c
4.0278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFe2Ni3
Tb
1.00 · 16.7%
Fe
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.2246
eV/atom
Corrected total energy
-40.2570
eV
Raw total energy
-40.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
5.4682
Total magnetisation
5.9088
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

TbNi3 Fe

Computed at

2024-09-13 13:57:20.774895

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: agm034271704).

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 agm034271704
data_agm034271704
_cell_length_a     4.98261
_cell_length_b     4.98261
_cell_length_c     4.02784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.85493
_cell_volume       84.93623
_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
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.67457 0.32543 0.00000 1.00000
  Ni2 Ni 0.32543 0.67457 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
Get direct link