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Tb3Ho2

Alexandria ALEX

Alex-ID: agm007956293 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Ho2
Alex-ID
agm007956293
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.42
ų
Cell a
12.7485
Å
Cell b
12.7485
Å
Cell c
12.7485
Å
α angle
164.05
°
β angle
164.05
°
γ angle
22.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2
Tb
3.00 · 60.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-22.9699
eV
Raw total energy
-22.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_526_spg123

Decomposition

Tb2Ho7 Tb2Ho

Computed at

2024-05-15 19:47:50.036793

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: agm007956293).

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 agm007956293
data_agm007956293
_cell_length_a     12.74852
_cell_length_b     12.74852
_cell_length_c     12.74852
_cell_angle_alpha  164.05055
_cell_angle_beta   164.05055
_cell_angle_gamma  22.62998
_cell_volume       156.42097
_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 0.69972 0.69972 0.00000 1.00000
  Tb2 Tb 0.30028 0.30028 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.90022 0.90022 0.00000 1.00000
  Ho2 Ho 0.09978 0.09978 0.00000 1.00000
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