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Tb4DyY

Alexandria ALEX

Alex-ID: agm069923830 · Space group: C2/m (#12)

Basic Information

Formula
Tb4DyY
Alex-ID
agm069923830
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.24
ų
Cell a
7.9424
Å
Cell b
7.9424
Å
Cell c
7.1381
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4DyY
Tb
4.00 · 66.7%
Dy
1.00 · 16.7%
Y
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-29.5140
eV
Raw total energy
-29.5140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.3655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

DyY5 Tb5Dy

Computed at

2025-04-14 13:44:53

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: agm069923830).

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 agm069923830
data_agm069923830
_cell_length_a     7.94242
_cell_length_b     7.94242
_cell_length_c     7.13806
_cell_angle_alpha  77.01020
_cell_angle_beta   102.98980
_cell_angle_gamma  154.12107
_cell_volume       191.23695
_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 0.66691 0.33309 0.83423 1.00000
  Tb2 Tb 0.33309 0.66691 0.16577 1.00000
  Tb3 Tb 0.66731 0.33269 0.33289 1.00000
  Tb4 Tb 0.33269 0.66731 0.66711 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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