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Tb6YZn

Alexandria ALEX

Alex-ID: agm003764591 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb6YZn
Alex-ID
agm003764591
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
243.81
ų
Cell a
9.2939
Å
Cell b
8.4433
Å
Cell c
6.2792
Å
α angle
47.74
°
β angle
42.24
°
γ angle
56.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6YZn
Tb
6.00 · 75.0%
Y
1.00 · 12.5%
Zn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-35.1740
eV
Raw total energy
-35.1740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

TbYZn Tb

Computed at

2022-04-20 08:12:00.414463

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: agm003764591).

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 agm003764591
data_agm003764591
_cell_length_a     9.29386
_cell_length_b     8.44326
_cell_length_c     6.27920
_cell_angle_alpha  47.74056
_cell_angle_beta   42.24457
_cell_angle_gamma  56.61874
_cell_volume       243.80728
_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 0.04435 0.42455 0.76730 1.00000
  Tb2 Tb 0.76392 0.95590 0.70440 1.00000
  Tb3 Tb 0.57595 0.23628 0.14389 1.00000
  Tb4 Tb 0.23608 0.04410 0.29560 1.00000
  Tb5 Tb 0.95565 0.57545 0.23270 1.00000
  Tb6 Tb 0.42405 0.76372 0.85611 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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