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Tb5Zn2Ga5

Alexandria ALEX

Alex-ID: agm005666562 · Space group: Immm (#71)

Basic Information

Formula
Tb5Zn2Ga5
Alex-ID
agm005666562
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.53
ų
Cell a
4.4716
Å
Cell b
8.1548
Å
Cell c
8.1650
Å
α angle
100.49
°
β angle
74.11
°
γ angle
74.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Zn2Ga5
Tb
5.00 · 41.7%
Zn
2.00 · 16.7%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.5341
eV/atom
Corrected total energy
-47.2736
eV
Raw total energy
-47.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
5.0918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

TbZnGa TbGa

Computed at

2023-06-19 14:47:47.415354

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: agm005666562).

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 agm005666562
data_agm005666562
_cell_length_a     4.47156
_cell_length_b     8.15482
_cell_length_c     8.16497
_cell_angle_alpha  100.48931
_cell_angle_beta   74.10795
_cell_angle_gamma  74.08762
_cell_volume       264.52667
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.68985 0.66775 0.95256 1.00000
  Tb3 Tb 0.31074 0.04557 0.33294 1.00000
  Tb4 Tb 0.68926 0.95443 0.66706 1.00000
  Tb5 Tb 0.31015 0.33225 0.04744 1.00000
  Zn1 Zn 0.49773 0.34217 0.66237 1.00000
  Zn2 Zn 0.50227 0.65783 0.33763 1.00000
  Ga1 Ga 0.70680 0.29224 0.29416 1.00000
  Ga2 Ga 0.99960 0.23647 0.76434 1.00000
  Ga3 Ga 0.00040 0.76353 0.23566 1.00000
  Ga4 Ga 0.29320 0.70776 0.70584 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
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