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Tb4ZnFe

Alexandria ALEX

Alex-ID: agm005808050 · Space group: C2/c (#15)

Basic Information

Formula
Tb4ZnFe
Alex-ID
agm005808050
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
305.50
ų
Cell a
6.1096
Å
Cell b
7.4591
Å
Cell c
7.4591
Å
α angle
111.31
°
β angle
98.55
°
γ angle
98.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ZnFe
Tb
8.00 · 66.7%
Zn
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.0958
eV/atom
Corrected total energy
-57.6895
eV
Raw total energy
-57.6895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
13.1635
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tb2Zn Tb TbFe2

Computed at

2023-07-28 06:37:55.626942

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: agm005808050).

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 agm005808050
data_agm005808050
_cell_length_a     6.10961
_cell_length_b     7.45912
_cell_length_c     7.45912
_cell_angle_alpha  111.31042
_cell_angle_beta   98.54897
_cell_angle_gamma  98.54894
_cell_volume       305.49567
_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 0.90956 0.62738 0.79026 1.00000
  Tb2 Tb 0.03666 0.93887 0.27070 1.00000
  Tb3 Tb 0.59044 0.20974 0.37262 1.00000
  Tb4 Tb 0.46334 0.72930 0.06113 1.00000
  Tb5 Tb 0.53666 0.27070 0.93887 1.00000
  Tb6 Tb 0.40956 0.79026 0.62738 1.00000
  Tb7 Tb 0.96334 0.06113 0.72930 1.00000
  Tb8 Tb 0.09044 0.37262 0.20974 1.00000
  Zn1 Zn 0.75000 0.62778 0.37222 1.00000
  Zn2 Zn 0.25000 0.37222 0.62778 1.00000
  Fe1 Fe 0.25000 0.99766 0.00234 1.00000
  Fe2 Fe 0.75000 0.00234 0.99766 1.00000
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