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Tb6Y8Zr

Alexandria ALEX

Alex-ID: agm006014183 · Space group: P-3 (#147)

Basic Information

Formula
Tb6Y8Zr
Alex-ID
agm006014183
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
484.53
ų
Cell a
5.7836
Å
Cell b
9.8355
Å
Cell c
9.8355
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y8Zr
Tb
6.00 · 40.0%
Y
8.00 · 53.3%
Zr
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1543
eV/atom
Corrected total energy
-85.7325
eV
Raw total energy
-85.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
23.2021
Total magnetisation
0.5560
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Tb2Y7 Tb5Y Zr

Computed at

2023-08-31 21:56:27.019018

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: agm006014183).

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 agm006014183
data_agm006014183
_cell_length_a     5.78363
_cell_length_b     9.83548
_cell_length_c     9.83548
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       484.53200
_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 0.74378 0.62090 0.09289 1.00000
  Tb2 Tb 0.74378 0.90711 0.52801 1.00000
  Tb3 Tb 0.74378 0.47199 0.37910 1.00000
  Tb4 Tb 0.25622 0.37910 0.90711 1.00000
  Tb5 Tb 0.25622 0.09289 0.47199 1.00000
  Tb6 Tb 0.25622 0.52801 0.62090 1.00000
  Y1 Y 0.76693 0.05056 0.26831 1.00000
  Y2 Y 0.76693 0.73169 0.78225 1.00000
  Y3 Y 0.76693 0.21775 0.94944 1.00000
  Y4 Y 0.23307 0.94944 0.73169 1.00000
  Y5 Y 0.23307 0.26831 0.21775 1.00000
  Y6 Y 0.23307 0.78225 0.05056 1.00000
  Y7 Y 0.76520 0.33333 0.66667 1.00000
  Y8 Y 0.23480 0.66667 0.33333 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
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