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Tb(ZnGa2)2

Alexandria ALEX

Alex-ID: agm003452007 · Space group: R-3m (#166)

Basic Information

Formula
Tb(ZnGa2)2
Alex-ID
agm003452007
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.04
ų
Cell a
4.0829
Å
Cell b
4.0829
Å
Cell c
10.4547
Å
α angle
78.74
°
β angle
78.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ZnGa2)2
Tb
1.00 · 14.3%
Zn
2.00 · 28.6%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.1977
eV/atom
Corrected total energy
-20.6900
eV
Raw total energy
-20.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_931_spg166

Decomposition

Zn2Ga7 TbGa6 Tb(ZnGa)2

Computed at

2022-02-20 07:12:46.277115

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: agm003452007).

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 agm003452007
data_agm003452007
_cell_length_a     4.08285
_cell_length_b     4.08285
_cell_length_c     10.45466
_cell_angle_alpha  78.73982
_cell_angle_beta   78.73982
_cell_angle_gamma  60.00000
_cell_volume       147.04080
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.81369 0.81369 0.55892 1.00000
  Zn2 Zn 0.18631 0.18631 0.44108 1.00000
  Ga1 Ga 0.72926 0.72926 0.81221 1.00000
  Ga2 Ga 0.89837 0.89837 0.30489 1.00000
  Ga3 Ga 0.27074 0.27074 0.18779 1.00000
  Ga4 Ga 0.10163 0.10163 0.69511 1.00000
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