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Tb2HoCu3

Alexandria ALEX

Alex-ID: agm033284539 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2HoCu3
Alex-ID
agm033284539
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
251.74
ų
Cell a
4.9159
Å
Cell b
4.9159
Å
Cell c
12.0283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoCu3
Tb
4.00 · 33.3%
Ho
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-55.2551
eV
Raw total energy
-55.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
5.5125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

HoCu TbCu

Computed at

2025-04-15 05:04:54

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: agm033284539).

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 agm033284539
data_agm033284539
_cell_length_a     4.91595
_cell_length_b     4.91595
_cell_length_c     12.02833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.73907
_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 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.16768 1.00000
  Tb3 Tb 0.66667 0.33333 0.83232 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.66639 1.00000
  Ho2 Ho 0.66667 0.33333 0.33361 1.00000
  Cu1 Cu 0.33333 0.66667 0.41683 1.00000
  Cu2 Cu 0.66667 0.33333 0.08442 1.00000
  Cu3 Cu 0.00000 0.00000 0.74886 1.00000
  Cu4 Cu 0.00000 0.00000 0.25114 1.00000
  Cu5 Cu 0.33333 0.66667 0.91558 1.00000
  Cu6 Cu 0.66667 0.33333 0.58317 1.00000
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