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Tb5DyY12

Alexandria ALEX

Alex-ID: agm013082166 · Space group: Cm (#8)

Basic Information

Formula
Tb5DyY12
Alex-ID
agm013082166
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
579.71
ų
Cell a
10.2225
Å
Cell b
10.2225
Å
Cell c
6.2278
Å
α angle
84.17
°
β angle
95.83
°
γ angle
116.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5DyY12
Tb
5.00 · 27.8%
Dy
1.00 · 5.6%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-105.2892
eV
Raw total energy
-105.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
25.3946
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

Tb2Y7 DyY5 Tb5Dy

Computed at

2025-03-07 20:56:09

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: agm013082166).

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 agm013082166
data_agm013082166
_cell_length_a     10.22245
_cell_length_b     10.22245
_cell_length_c     6.22777
_cell_angle_alpha  84.17223
_cell_angle_beta   95.82777
_cell_angle_gamma  116.20671
_cell_volume       579.70505
_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 0.49971 0.50029 0.61231 1.00000
  Tb2 Tb 0.16657 0.83343 0.49990 1.00000
  Tb3 Tb 0.83365 0.16635 0.38740 1.00000
  Tb4 Tb 0.66664 0.33336 0.99997 1.00000
  Tb5 Tb 0.33363 0.66637 0.88747 1.00000
  Dy1 Dy 0.99977 0.00023 0.11247 1.00000
  Y1 Y 0.16525 0.16627 0.61018 1.00000
  Y2 Y 0.83373 0.83475 0.61018 1.00000
  Y3 Y 0.33337 0.33442 0.11019 1.00000
  Y4 Y 0.66558 0.66663 0.11019 1.00000
  Y5 Y 0.00032 0.66720 0.00007 1.00000
  Y6 Y 0.33280 0.99968 0.00007 1.00000
  Y7 Y 0.66810 0.00023 0.88988 1.00000
  Y8 Y 0.99977 0.33190 0.88988 1.00000
  Y9 Y 0.16786 0.50017 0.38978 1.00000
  Y10 Y 0.50027 0.16699 0.50001 1.00000
  Y11 Y 0.49983 0.83214 0.38978 1.00000
  Y12 Y 0.83301 0.49973 0.50001 1.00000
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