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Tb6Y8Mo

Alexandria ALEX

Alex-ID: agm072494271 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Y8Mo
Alex-ID
agm072494271
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
472.37
ų
Cell a
8.1096
Å
Cell b
8.1096
Å
Cell c
8.1096
Å
α angle
72.56
°
β angle
72.56
°
γ angle
72.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y8Mo
Tb
6.00 · 40.0%
Y
8.00 · 53.3%
Mo
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
0.1285
eV/atom
Corrected total energy
-88.4020
eV
Raw total energy
-88.4020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
19.7302
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Tb2Y7 Tb5Y Mo

Computed at

2024-10-08 12:15:23.349329

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: agm072494271).

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 agm072494271
data_agm072494271
_cell_length_a     8.10963
_cell_length_b     8.10963
_cell_length_c     8.10963
_cell_angle_alpha  72.56355
_cell_angle_beta   72.56355
_cell_angle_gamma  72.56355
_cell_volume       472.37100
_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 0.82138 0.54775 0.39177 1.00000
  Tb2 Tb 0.54775 0.39177 0.82138 1.00000
  Tb3 Tb 0.39177 0.82138 0.54775 1.00000
  Tb4 Tb 0.17862 0.45225 0.60823 1.00000
  Tb5 Tb 0.45225 0.60823 0.17862 1.00000
  Tb6 Tb 0.60823 0.17862 0.45225 1.00000
  Y1 Y 0.75154 0.75154 0.75154 1.00000
  Y2 Y 0.24846 0.24846 0.24846 1.00000
  Y3 Y 0.11895 0.65733 0.95813 1.00000
  Y4 Y 0.65733 0.95813 0.11895 1.00000
  Y5 Y 0.95813 0.11895 0.65733 1.00000
  Y6 Y 0.88105 0.34267 0.04187 1.00000
  Y7 Y 0.34267 0.04187 0.88105 1.00000
  Y8 Y 0.04187 0.88105 0.34267 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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