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Tb12Dy5Y

Alexandria ALEX

Alex-ID: agm014017616 · Space group: Cm (#8)

Basic Information

Formula
Tb12Dy5Y
Alex-ID
agm014017616
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
574.90
ų
Cell a
10.1993
Å
Cell b
10.1993
Å
Cell c
6.2037
Å
α angle
84.21
°
β angle
95.79
°
γ angle
116.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Dy5Y
Tb
12.00 · 66.7%
Dy
5.00 · 27.8%
Y
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-85.0138
eV
Raw total energy
-85.0138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
23.5382
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-01-22 04:33:00

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: agm014017616).

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 agm014017616
data_agm014017616
_cell_length_a     10.19931
_cell_length_b     10.19931
_cell_length_c     6.20368
_cell_angle_alpha  84.20662
_cell_angle_beta   95.79338
_cell_angle_gamma  116.20658
_cell_volume       574.90020
_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 0.16681 0.16704 0.38944 1.00000
  Tb2 Tb 0.83296 0.83319 0.38944 1.00000
  Tb3 Tb 0.33374 0.33400 0.88989 1.00000
  Tb4 Tb 0.66600 0.66626 0.88989 1.00000
  Tb5 Tb 0.66604 0.00049 0.00003 1.00000
  Tb6 Tb 0.99951 0.33396 0.00003 1.00000
  Tb7 Tb 0.99951 0.66688 0.11057 1.00000
  Tb8 Tb 0.33312 0.00049 0.11057 1.00000
  Tb9 Tb 0.49946 0.16734 0.61065 1.00000
  Tb10 Tb 0.16651 0.50030 0.50020 1.00000
  Tb11 Tb 0.83266 0.50054 0.61065 1.00000
  Tb12 Tb 0.49970 0.83349 0.50020 1.00000
  Dy1 Dy 0.49983 0.50017 0.38942 1.00000
  Dy2 Dy 0.83288 0.16712 0.49917 1.00000
  Dy3 Dy 0.16636 0.83364 0.60996 1.00000
  Dy4 Dy 0.33292 0.66708 0.00025 1.00000
  Dy5 Dy 0.66613 0.33387 0.11127 1.00000
  Y1 Y 0.99995 0.00005 0.88906 1.00000
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