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TbDy7Y12

Alexandria ALEX

Alex-ID: agm005776271 · Space group: R-3 (#148)

Basic Information

Formula
TbDy7Y12
Alex-ID
agm005776271
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
670.68
ų
Cell a
6.7283
Å
Cell b
10.9605
Å
Cell c
10.9605
Å
α angle
64.08
°
β angle
78.19
°
γ angle
101.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy7Y12
Tb
1.00 · 5.0%
Dy
7.00 · 35.0%
Y
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3386
eV/atom
Formation energy
0.3339
eV/atom
Corrected total energy
-107.7363
eV
Raw total energy
-107.7363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
29.7757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2023-07-16 12:28:14.548077

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: agm005776271).

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 agm005776271
data_agm005776271
_cell_length_a     6.72828
_cell_length_b     10.96048
_cell_length_c     10.96046
_cell_angle_alpha  64.07510
_cell_angle_beta   78.19258
_cell_angle_gamma  101.80754
_cell_volume       670.68245
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.79603 0.16528 0.13687 1.00000
  Dy2 Dy 0.06710 0.86314 0.30215 1.00000
  Dy3 Dy 0.36925 0.30215 0.83472 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.63075 0.69785 0.16528 1.00000
  Dy6 Dy 0.93290 0.13686 0.69785 1.00000
  Dy7 Dy 0.20397 0.83472 0.86313 1.00000
  Y1 Y 0.73308 0.47784 0.06746 1.00000
  Y2 Y 0.19947 0.93254 0.54530 1.00000
  Y3 Y 0.29250 0.21158 0.21008 1.00000
  Y4 Y 0.49742 0.78992 0.42167 1.00000
  Y5 Y 0.74477 0.54530 0.52216 1.00000
  Y6 Y 0.91909 0.42167 0.78842 1.00000
  Y7 Y 0.08091 0.57833 0.21158 1.00000
  Y8 Y 0.25523 0.45470 0.47784 1.00000
  Y9 Y 0.50258 0.21008 0.57833 1.00000
  Y10 Y 0.70750 0.78842 0.78992 1.00000
  Y11 Y 0.80053 0.06746 0.45470 1.00000
  Y12 Y 0.26692 0.52216 0.93254 1.00000
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