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TbYb3

Alexandria ALEX

Alex-ID: agm005498000 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TbYb3
Alex-ID
agm005498000
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
270.12
ų
Cell a
7.2592
Å
Cell b
7.2592
Å
Cell c
5.9191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYb3
Tb
2.00 · 25.0%
Yb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-18.9620
eV
Raw total energy
-18.9620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
75.7631
Total magnetisation
-0.5888
μB

Additional Information

Prototype ID

AB3_440_spg194

Decomposition

TbYb3

Computed at

2023-03-19 04:54:47.143056

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: agm005498000).

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 agm005498000
data_agm005498000
_cell_length_a     7.25918
_cell_length_b     7.25918
_cell_length_c     5.91914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.12491
_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 0.33333 0.66667 0.75000 1.00000
  Tb2 Tb 0.66667 0.33333 0.25000 1.00000
  Yb1 Yb 0.16918 0.33835 0.25000 1.00000
  Yb2 Yb 0.66165 0.83082 0.25000 1.00000
  Yb3 Yb 0.16918 0.83082 0.25000 1.00000
  Yb4 Yb 0.83082 0.66165 0.75000 1.00000
  Yb5 Yb 0.33835 0.16918 0.75000 1.00000
  Yb6 Yb 0.83082 0.16918 0.75000 1.00000
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