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Tb3Dy

Alexandria ALEX

Alex-ID: agm017366199 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Tb3Dy
Alex-ID
agm017366199
Elements
2
Sites
32
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
1,009.70
ų
Cell a
7.1294
Å
Cell b
11.4855
Å
Cell c
12.3307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy
Tb
24.00 · 75.0%
Dy
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-147.9388
eV
Raw total energy
-147.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
38.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5434_spg55

Decomposition

TbDy5 Tb5Dy

Computed at

2025-03-07 20:23:37

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: agm017366199).

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 agm017366199
data_agm017366199
_cell_length_a     7.12942
_cell_length_b     11.48549
_cell_length_c     12.33068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1009.69620
_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 0.50000 0.25000 0.41662 1.00000
  Tb2 Tb 0.50000 0.25000 0.91713 1.00000
  Tb3 Tb 0.50000 0.75000 0.08287 1.00000
  Tb4 Tb 0.50000 0.75000 0.58338 1.00000
  Tb5 Tb 0.24976 0.50000 0.50000 1.00000
  Tb6 Tb 0.24976 0.00000 0.00000 1.00000
  Tb7 Tb 0.75024 0.50000 0.00000 1.00000
  Tb8 Tb 0.75024 0.00000 0.50000 1.00000
  Tb9 Tb 0.75024 0.00000 0.00000 1.00000
  Tb10 Tb 0.75024 0.50000 0.50000 1.00000
  Tb11 Tb 0.24976 0.00000 0.50000 1.00000
  Tb12 Tb 0.24976 0.50000 0.00000 1.00000
  Tb13 Tb 0.50000 0.49958 0.24983 1.00000
  Tb14 Tb 0.50000 0.00042 0.24983 1.00000
  Tb15 Tb 0.50000 0.50042 0.75017 1.00000
  Tb16 Tb 0.50000 0.99958 0.75017 1.00000
  Tb17 Tb 0.00000 0.49956 0.24983 1.00000
  Tb18 Tb 0.00000 0.00044 0.24983 1.00000
  Tb19 Tb 0.00000 0.50044 0.75017 1.00000
  Tb20 Tb 0.00000 0.99956 0.75017 1.00000
  Tb21 Tb 0.24981 0.75000 0.33315 1.00000
  Tb22 Tb 0.75019 0.25000 0.66685 1.00000
  Tb23 Tb 0.75019 0.75000 0.33315 1.00000
  Tb24 Tb 0.24981 0.25000 0.66685 1.00000
  Dy1 Dy 0.00000 0.75000 0.58367 1.00000
  Dy2 Dy 0.00000 0.75000 0.08316 1.00000
  Dy3 Dy 0.00000 0.25000 0.91684 1.00000
  Dy4 Dy 0.00000 0.25000 0.41633 1.00000
  Dy5 Dy 0.24983 0.75000 0.83340 1.00000
  Dy6 Dy 0.75017 0.25000 0.16660 1.00000
  Dy7 Dy 0.75017 0.75000 0.83340 1.00000
  Dy8 Dy 0.24983 0.25000 0.16660 1.00000
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