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TbY17

Alexandria ALEX

Alex-ID: agm014013282 · Space group: Cm (#8)

Basic Information

Formula
TbY17
Alex-ID
agm014013282
Elements
2
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
581.77
ų
Cell a
10.2307
Å
Cell b
10.2307
Å
Cell c
6.2356
Å
α angle
84.18
°
β angle
95.82
°
γ angle
116.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY17
Tb
1.00 · 5.6%
Y
17.00 · 94.4%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-114.4939
eV
Raw total energy
-114.4939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
27.2685
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB17_0_spg8

Decomposition

TbY15 Y

Computed at

2024-12-20 17:50:18

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: agm014013282).

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 agm014013282
data_agm014013282
_cell_length_a     10.23068
_cell_length_b     10.23068
_cell_length_c     6.23562
_cell_angle_alpha  84.18235
_cell_angle_beta   95.81765
_cell_angle_gamma  116.12813
_cell_volume       581.77289
_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 0.00038 0.99962 0.88944 1.00000
  Y1 Y 0.16697 0.16589 0.38928 1.00000
  Y2 Y 0.83411 0.83303 0.38928 1.00000
  Y3 Y 0.33362 0.33239 0.88907 1.00000
  Y4 Y 0.66761 0.66638 0.88907 1.00000
  Y5 Y 0.66670 0.00009 0.00000 1.00000
  Y6 Y 0.99991 0.33330 0.00000 1.00000
  Y7 Y 0.99975 0.66759 0.11086 1.00000
  Y8 Y 0.33241 0.00025 0.11086 1.00000
  Y9 Y 0.49962 0.16734 0.61033 1.00000
  Y10 Y 0.16665 0.50022 0.49976 1.00000
  Y11 Y 0.83266 0.50038 0.61033 1.00000
  Y12 Y 0.49978 0.83335 0.49976 1.00000
  Y13 Y 0.50052 0.49948 0.38903 1.00000
  Y14 Y 0.83331 0.16669 0.50064 1.00000
  Y15 Y 0.16599 0.83401 0.61204 1.00000
  Y16 Y 0.33360 0.66640 0.99970 1.00000
  Y17 Y 0.66609 0.33391 0.11026 1.00000
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