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TbY11

Alexandria ALEX

Alex-ID: agm018070141 · Space group: P1 (#1)

Basic Information

Formula
TbY11
Alex-ID
agm018070141
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.77
ų
Cell a
6.7400
Å
Cell b
7.2944
Å
Cell c
9.2383
Å
α angle
66.73
°
β angle
72.41
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY11
Tb
1.00 · 8.3%
Y
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-75.7368
eV
Raw total energy
-75.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
22.9796
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

TbY15 Tb2Y7

Computed at

2025-02-03 08:55:57

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: agm018070141).

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 agm018070141
data_agm018070141
_cell_length_a     6.73995
_cell_length_b     7.29437
_cell_length_c     9.23832
_cell_angle_alpha  66.72886
_cell_angle_beta   72.40960
_cell_angle_gamma  74.31286
_cell_volume       391.77398
_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 0.72484 0.30287 0.52797 1.00000
  Y1 Y 0.61327 0.52458 0.13953 1.00000
  Y2 Y 0.05806 0.63616 0.19462 1.00000
  Y3 Y 0.61324 0.02485 0.13920 1.00000
  Y4 Y 0.72506 0.80294 0.52801 1.00000
  Y5 Y 0.28003 0.19171 0.47277 1.00000
  Y6 Y 0.39128 0.96977 0.86137 1.00000
  Y7 Y 0.39100 0.46963 0.86117 1.00000
  Y8 Y 0.94589 0.35790 0.80600 1.00000
  Y9 Y 0.05790 0.13632 0.19498 1.00000
  Y10 Y 0.28131 0.69096 0.47224 1.00000
  Y11 Y 0.94672 0.85856 0.80556 1.00000
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