Navigation

HEAS Data Platform · Materials Science Database

Ac2Tb2Fe3

Alexandria ALEX

Alex-ID: agm010056979 · Space group: I2_13 (#199)

Basic Information

Formula
Ac2Tb2Fe3
Alex-ID
agm010056979
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
352.41
ų
Cell a
7.7071
Å
Cell b
7.7071
Å
Cell c
7.7071
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb2Fe3
Ac
4.00 · 28.6%
Tb
4.00 · 28.6%
Fe
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3824
eV/atom
Formation energy
0.3442
eV/atom
Corrected total energy
-80.9210
eV
Raw total energy
-80.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
21.7977
Total magnetisation
7.1661
μB

Additional Information

Prototype ID

A2B2C3_117_spg199

Decomposition

TbFe2 Ac Tb

Computed at

2024-07-09 09:20:16.476709

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: agm010056979).

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 agm010056979
data_agm010056979
_cell_length_a     7.70708
_cell_length_b     7.70708
_cell_length_c     7.70708
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       352.40913
_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
  Ac1 Ac 0.50000 0.00000 0.38370 1.00000
  Ac2 Ac 0.38370 0.50000 0.00000 1.00000
  Ac3 Ac 0.11630 0.11630 0.11630 1.00000
  Ac4 Ac 0.00000 0.38370 0.50000 1.00000
  Tb1 Tb 0.90349 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.90349 1.00000
  Tb3 Tb 0.59651 0.59651 0.59651 1.00000
  Tb4 Tb 0.00000 0.90349 0.50000 1.00000
  Fe1 Fe 0.45716 0.25000 0.70716 1.00000
  Fe2 Fe 0.04284 0.75000 0.79284 1.00000
  Fe3 Fe 0.79284 0.04284 0.75000 1.00000
  Fe4 Fe 0.70716 0.45716 0.25000 1.00000
  Fe5 Fe 0.75000 0.79284 0.04284 1.00000
  Fe6 Fe 0.25000 0.70716 0.45716 1.00000
Get direct link