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Tb3Ho3Ga2Tc

Alexandria ALEX

Alex-ID: agm033600603 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Ho3Ga2Tc
Alex-ID
agm033600603
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
230.58
ų
Cell a
7.8029
Å
Cell b
7.8029
Å
Cell c
4.3731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3Ga2Tc
Tb
3.00 · 33.3%
Ho
3.00 · 33.3%
Ga
2.00 · 22.2%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.3294
eV/atom
Corrected total energy
-47.0220
eV
Raw total energy
-47.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3352
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tb3Ga2 Ho3Tc

Computed at

2025-02-26 06:18:26

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: agm033600603).

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 agm033600603
data_agm033600603
_cell_length_a     7.80285
_cell_length_b     7.80285
_cell_length_c     4.37308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.58180
_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 0.59047 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.59047 0.00000 1.00000
  Tb3 Tb 0.40953 0.40953 0.00000 1.00000
  Ho1 Ho 0.75206 0.75206 0.50000 1.00000
  Ho2 Ho 0.00000 0.24794 0.50000 1.00000
  Ho3 Ho 0.24794 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.50000 1.00000
  Ga2 Ga 0.33333 0.66667 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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