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Tb8Y6Cl

Alexandria ALEX

Alex-ID: agm072789712 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Y6Cl
Alex-ID
agm072789712
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
473.58
ų
Cell a
8.1159
Å
Cell b
8.1159
Å
Cell c
8.1159
Å
α angle
72.58
°
β angle
72.58
°
γ angle
72.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Y6Cl
Tb
8.00 · 53.3%
Y
6.00 · 40.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.1707
eV/atom
Corrected total energy
-79.6515
eV
Raw total energy
-79.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7625
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Tb2Y7 Y2Cl3 Tb5Y

Computed at

2024-10-05 19:07:44.568522

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: agm072789712).

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 agm072789712
data_agm072789712
_cell_length_a     8.11593
_cell_length_b     8.11593
_cell_length_c     8.11593
_cell_angle_alpha  72.58113
_cell_angle_beta   72.58113
_cell_angle_gamma  72.58113
_cell_volume       473.58476
_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 0.74809 0.74809 0.74809 1.00000
  Tb2 Tb 0.25191 0.25191 0.25191 1.00000
  Tb3 Tb 0.11539 0.66232 0.95725 1.00000
  Tb4 Tb 0.66232 0.95725 0.11539 1.00000
  Tb5 Tb 0.95725 0.11539 0.66232 1.00000
  Tb6 Tb 0.88461 0.33768 0.04275 1.00000
  Tb7 Tb 0.33768 0.04275 0.88461 1.00000
  Tb8 Tb 0.04275 0.88461 0.33768 1.00000
  Y1 Y 0.82091 0.53727 0.39342 1.00000
  Y2 Y 0.53727 0.39342 0.82091 1.00000
  Y3 Y 0.39342 0.82091 0.53727 1.00000
  Y4 Y 0.17909 0.46273 0.60658 1.00000
  Y5 Y 0.46273 0.60658 0.17909 1.00000
  Y6 Y 0.60658 0.17909 0.46273 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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