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Tb8Y3

Alexandria ALEX

Alex-ID: agm009249227 · Space group: Cmmm (#65)

Basic Information

Formula
Tb8Y3
Alex-ID
agm009249227
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
356.93
ų
Cell a
18.1689
Å
Cell b
18.1689
Å
Cell c
3.5927
Å
α angle
101.41
°
β angle
101.41
°
γ angle
17.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Y3
Tb
8.00 · 72.7%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-56.1379
eV
Raw total energy
-56.1379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_66_spg12

Decomposition

Tb2Y7 Tb5Y

Computed at

2024-05-06 02:04:28.621339

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: agm009249227).

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 agm009249227
data_agm009249227
_cell_length_a     18.16888
_cell_length_b     18.16888
_cell_length_c     3.59270
_cell_angle_alpha  101.40760
_cell_angle_beta   101.40760
_cell_angle_gamma  17.88937
_cell_volume       356.93188
_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 0.90286 0.90286 0.30460 1.00000
  Tb2 Tb 0.72068 0.72068 0.94198 1.00000
  Tb3 Tb 0.27932 0.27932 0.05802 1.00000
  Tb4 Tb 0.09714 0.09714 0.69540 1.00000
  Tb5 Tb 0.45558 0.45558 0.41073 1.00000
  Tb6 Tb 0.54442 0.54442 0.58927 1.00000
  Tb7 Tb 0.18894 0.18894 0.37877 1.00000
  Tb8 Tb 0.81106 0.81106 0.62123 1.00000
  Y1 Y 0.36962 0.36962 0.73819 1.00000
  Y2 Y 0.63038 0.63038 0.26181 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
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