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Tb2Zn3Ga2

Alexandria ALEX

Alex-ID: agm003307293 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb2Zn3Ga2
Alex-ID
agm003307293
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.04
ų
Cell a
3.4229
Å
Cell b
4.1560
Å
Cell c
10.3363
Å
α angle
101.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn3Ga2
Tb
2.00 · 28.6%
Zn
3.00 · 42.9%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
-0.2893
eV/atom
Corrected total energy
-21.1830
eV
Raw total energy
-21.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
2.4229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_164_spg65

Decomposition

Tb13Zn58 Tb3(ZnGa)4 TbZnGa

Computed at

2022-02-04 01:25:35.652126

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: agm003307293).

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 agm003307293
data_agm003307293
_cell_length_a     3.42288
_cell_length_b     4.15601
_cell_length_c     10.33631
_cell_angle_alpha  101.59775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.03743
_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 0.84727 0.69454 1.00000
  Tb2 Tb 0.00000 0.15273 0.30546 1.00000
  Zn1 Zn 0.50000 0.56448 0.12896 1.00000
  Zn2 Zn 0.50000 0.43552 0.87104 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.71437 0.42873 1.00000
  Ga2 Ga 0.50000 0.28563 0.57127 1.00000
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