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HEAS Data Platform · Materials Science Database

Tb4FeAg

Alexandria ALEX

Alex-ID: agm005806988 · Space group: C2/c (#15)

Basic Information

Formula
Tb4FeAg
Alex-ID
agm005806988
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.72
ų
Cell a
6.1155
Å
Cell b
7.5075
Å
Cell c
7.5075
Å
α angle
111.14
°
β angle
98.72
°
γ angle
98.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4FeAg
Tb
8.00 · 66.7%
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-60.8970
eV
Raw total energy
-60.8970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
12.3592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

TbFe2 Tb TbAg

Computed at

2023-07-28 05:38:53.981031

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: agm005806988).

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 agm005806988
data_agm005806988
_cell_length_a     6.11553
_cell_length_b     7.50754
_cell_length_c     7.50754
_cell_angle_alpha  111.14270
_cell_angle_beta   98.71679
_cell_angle_gamma  98.71678
_cell_volume       309.72286
_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 0.90706 0.62927 0.79066 1.00000
  Tb2 Tb 0.03741 0.93804 0.26820 1.00000
  Tb3 Tb 0.59294 0.20934 0.37073 1.00000
  Tb4 Tb 0.46259 0.73180 0.06196 1.00000
  Tb5 Tb 0.53741 0.26820 0.93804 1.00000
  Tb6 Tb 0.40706 0.79066 0.62927 1.00000
  Tb7 Tb 0.96259 0.06196 0.73180 1.00000
  Tb8 Tb 0.09294 0.37073 0.20934 1.00000
  Fe1 Fe 0.25000 0.99823 0.00177 1.00000
  Fe2 Fe 0.75000 0.00177 0.99823 1.00000
  Ag1 Ag 0.75000 0.62861 0.37139 1.00000
  Ag2 Ag 0.25000 0.37139 0.62861 1.00000
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