Navigation

HEAS Data Platform · Materials Science Database

Tb3ZnGa3

Alexandria ALEX

Alex-ID: agm005940892 · Space group: C2/m (#12)

Basic Information

Formula
Tb3ZnGa3
Alex-ID
agm005940892
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.92
ų
Cell a
4.4001
Å
Cell b
5.8111
Å
Cell c
13.5375
Å
α angle
84.61
°
β angle
80.65
°
γ angle
67.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZnGa3
Tb
6.00 · 42.9%
Zn
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.5953
eV/atom
Corrected total energy
-56.8601
eV
Raw total energy
-56.8601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.2291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

TbZnGa TbGa

Computed at

2023-08-07 01:39:31.739074

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: agm005940892).

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 agm005940892
data_agm005940892
_cell_length_a     4.40010
_cell_length_b     5.81107
_cell_length_c     13.53753
_cell_angle_alpha  84.61018
_cell_angle_beta   80.64711
_cell_angle_gamma  67.75325
_cell_volume       315.92052
_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 0.53983 0.30232 0.61802 1.00000
  Tb2 Tb 0.46017 0.69768 0.38198 1.00000
  Tb3 Tb 0.25613 0.26635 0.22139 1.00000
  Tb4 Tb 0.74387 0.73365 0.77861 1.00000
  Tb5 Tb 0.39883 0.28155 0.92080 1.00000
  Tb6 Tb 0.60117 0.71845 0.07920 1.00000
  Zn1 Zn 0.75279 0.10136 0.39305 1.00000
  Zn2 Zn 0.24721 0.89864 0.60695 1.00000
  Ga1 Ga 0.87008 0.71441 0.54542 1.00000
  Ga2 Ga 0.12992 0.28559 0.45458 1.00000
  Ga3 Ga 0.11259 0.84877 0.92605 1.00000
  Ga4 Ga 0.88741 0.15123 0.07395 1.00000
  Ga5 Ga 0.96403 0.83946 0.23249 1.00000
  Ga6 Ga 0.03597 0.16054 0.76751 1.00000
Get direct link