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Tb4Fe16B3C

Alexandria ALEX

Alex-ID: agm010982291 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Tb4Fe16B3C
Alex-ID
agm010982291
Elements
4
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
310.64
ų
Cell a
5.0699
Å
Cell b
5.0699
Å
Cell c
13.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Fe16B3C
Tb
4.00 · 16.7%
Fe
16.00 · 66.7%
B
3.00 · 12.5%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.1920
eV/atom
Corrected total energy
-187.7963
eV
Raw total energy
-187.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4387
Total magnetisation
29.7127
μB

Additional Information

Prototype ID

AB3C4D16_40_spg187

Decomposition

Tb11(Fe2C3)6 TbFe4B TbFe3 Tb2Fe14B

Computed at

2024-08-25 00:08:08.068232

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: agm010982291).

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 agm010982291
data_agm010982291
_cell_length_a     5.06987
_cell_length_b     5.06987
_cell_length_c     13.95511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.64037
_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 0.33333 0.66667 0.24860 1.00000
  Tb2 Tb 0.33333 0.66667 0.75140 1.00000
  Tb3 Tb 0.33333 0.66667 0.00000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.24801 1.00000
  Fe2 Fe 0.66667 0.33333 0.75199 1.00000
  Fe3 Fe 0.00000 0.00000 0.75330 1.00000
  Fe4 Fe 0.00000 0.00000 0.24670 1.00000
  Fe5 Fe 0.83141 0.66281 0.10251 1.00000
  Fe6 Fe 0.83343 0.66686 0.60782 1.00000
  Fe7 Fe 0.33719 0.16859 0.10251 1.00000
  Fe8 Fe 0.33314 0.16657 0.60782 1.00000
  Fe9 Fe 0.83141 0.16859 0.10251 1.00000
  Fe10 Fe 0.83343 0.16657 0.60782 1.00000
  Fe11 Fe 0.83141 0.66281 0.89749 1.00000
  Fe12 Fe 0.83343 0.66686 0.39218 1.00000
  Fe13 Fe 0.33719 0.16859 0.89749 1.00000
  Fe14 Fe 0.33314 0.16657 0.39218 1.00000
  Fe15 Fe 0.83141 0.16859 0.89749 1.00000
  Fe16 Fe 0.83343 0.16657 0.39218 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
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