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Tb4DyY3

Alexandria ALEX

Alex-ID: agm017254597 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb4DyY3
Alex-ID
agm017254597
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.36
ų
Cell a
12.0678
Å
Cell b
12.0678
Å
Cell c
6.1892
Å
α angle
75.14
°
β angle
104.86
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4DyY3
Tb
4.00 · 50.0%
Dy
1.00 · 12.5%
Y
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-42.5205
eV
Raw total energy
-42.5205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.7880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Tb2Y7 DyY5 Tb5Dy

Computed at

2025-01-17 02:54:45

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: agm017254597).

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 agm017254597
data_agm017254597
_cell_length_a     12.06785
_cell_length_b     12.06785
_cell_length_c     6.18925
_cell_angle_alpha  75.13509
_cell_angle_beta   104.86491
_cell_angle_gamma  162.94148
_cell_volume       255.36035
_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 0.37515 0.62485 0.53987 1.00000
  Tb2 Tb 0.62485 0.37515 0.46013 1.00000
  Tb3 Tb 0.24970 0.75030 0.74827 1.00000
  Tb4 Tb 0.75030 0.24970 0.25173 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.12532 0.87468 0.96080 1.00000
  Y3 Y 0.87468 0.12532 0.03920 1.00000
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