Tb6(Ga3Co)7

Alexandria ALEX

Alex-ID: agm005247207 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula

Tb6(Ga3Co)7

Alex-ID

agm005247207

Elements

Sites

Space group

P4/mbm (#127)

Crystal system

tetragonal

Volume

1,159.58

Å³

Cell a

16.7233

Cell b

16.7233

Cell c

4.1463

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb6(Ga3Co)7

12.00 · 17.6%

42.00 · 61.8%

14.00 · 20.6%

Energy & Stability

Energy above hull

0.0248

eV/atom

Formation energy

-0.4830

eV/atom

Corrected total energy

-315.3944

Raw total energy

-315.3944

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0006

DOS at Fermi level

31.9084

Total magnetisation

3.5132

μB

Additional Information

Prototype ID

A6B7C21_0_spg127

Decomposition

Tb2Ga5Co3 Tb2(Ga3Co)3 TbGa2

Computed at

2024-10-20 02:46:53

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: agm005247207).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005247207
data_agm005247207
_cell_length_a     16.72331
_cell_length_b     16.72331
_cell_length_c     4.14626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1159.58024
_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 0.10525 0.60525 0.50000 1.00000
  Tb2 Tb 0.89475 0.39475 0.50000 1.00000
  Tb3 Tb 0.39475 0.10525 0.50000 1.00000
  Tb4 Tb 0.60525 0.89475 0.50000 1.00000
  Tb5 Tb 0.65756 0.58856 0.00000 1.00000
  Tb6 Tb 0.34244 0.41144 0.00000 1.00000
  Tb7 Tb 0.84244 0.08856 0.00000 1.00000
  Tb8 Tb 0.15756 0.91144 0.00000 1.00000
  Tb9 Tb 0.58856 0.34244 0.00000 1.00000
  Tb10 Tb 0.41144 0.65756 0.00000 1.00000
  Tb11 Tb 0.08856 0.15756 0.00000 1.00000
  Tb12 Tb 0.91144 0.84244 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.31978 0.81978 0.00000 1.00000
  Ga4 Ga 0.68022 0.18022 0.00000 1.00000
  Ga5 Ga 0.18022 0.31978 0.00000 1.00000
  Ga6 Ga 0.81978 0.68022 0.00000 1.00000
  Ga7 Ga 0.42314 0.92314 0.50000 1.00000
  Ga8 Ga 0.57686 0.07686 0.50000 1.00000
  Ga9 Ga 0.07686 0.42314 0.50000 1.00000
  Ga10 Ga 0.92314 0.57686 0.50000 1.00000
  Ga11 Ga 0.57519 0.76159 0.00000 1.00000
  Ga12 Ga 0.42481 0.23841 0.00000 1.00000
  Ga13 Ga 0.92481 0.26159 0.00000 1.00000
  Ga14 Ga 0.07519 0.73841 0.00000 1.00000
  Ga15 Ga 0.76159 0.42481 0.00000 1.00000
  Ga16 Ga 0.23841 0.57519 0.00000 1.00000
  Ga17 Ga 0.26159 0.07519 0.00000 1.00000
  Ga18 Ga 0.73841 0.92481 0.00000 1.00000
  Ga19 Ga 0.53088 0.60948 0.50000 1.00000
  Ga20 Ga 0.46912 0.39052 0.50000 1.00000
  Ga21 Ga 0.96912 0.10948 0.50000 1.00000
  Ga22 Ga 0.03088 0.89052 0.50000 1.00000
  Ga23 Ga 0.60948 0.46912 0.50000 1.00000
  Ga24 Ga 0.39052 0.53088 0.50000 1.00000
  Ga25 Ga 0.10948 0.03088 0.50000 1.00000
  Ga26 Ga 0.89052 0.96912 0.50000 1.00000
  Ga27 Ga 0.67708 0.71229 0.50000 1.00000
  Ga28 Ga 0.32292 0.28771 0.50000 1.00000
  Ga29 Ga 0.82292 0.21229 0.50000 1.00000
  Ga30 Ga 0.17708 0.78771 0.50000 1.00000
  Ga31 Ga 0.71229 0.32292 0.50000 1.00000
  Ga32 Ga 0.28771 0.67708 0.50000 1.00000
  Ga33 Ga 0.21229 0.17708 0.50000 1.00000
  Ga34 Ga 0.78771 0.82292 0.50000 1.00000
  Ga35 Ga 0.77058 0.54071 0.50000 1.00000
  Ga36 Ga 0.22942 0.45929 0.50000 1.00000
  Ga37 Ga 0.72942 0.04071 0.50000 1.00000
  Ga38 Ga 0.27058 0.95929 0.50000 1.00000
  Ga39 Ga 0.54071 0.22942 0.50000 1.00000
  Ga40 Ga 0.45929 0.77058 0.50000 1.00000
  Ga41 Ga 0.04071 0.27058 0.50000 1.00000
  Ga42 Ga 0.95929 0.72942 0.50000 1.00000
  Co1 Co 0.21826 0.71826 0.00000 1.00000
  Co2 Co 0.78174 0.28174 0.00000 1.00000
  Co3 Co 0.28174 0.21826 0.00000 1.00000
  Co4 Co 0.71826 0.78174 0.00000 1.00000
  Co5 Co 0.96260 0.64847 0.00000 1.00000
  Co6 Co 0.03740 0.35153 0.00000 1.00000
  Co7 Co 0.53740 0.14847 0.00000 1.00000
  Co8 Co 0.46260 0.85153 0.00000 1.00000
  Co9 Co 0.64847 0.03740 0.00000 1.00000
  Co10 Co 0.35153 0.96260 0.00000 1.00000
  Co11 Co 0.14847 0.46260 0.00000 1.00000
  Co12 Co 0.85153 0.53740 0.00000 1.00000
  Co13 Co 0.50000 0.50000 0.00000 1.00000
  Co14 Co 0.00000 0.00000 0.00000 1.00000

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