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Tb3Dy4

Alexandria ALEX

Alex-ID: agm008795679 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Dy4
Alex-ID
agm008795679
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.07
ų
Cell a
6.1220
Å
Cell b
6.1220
Å
Cell c
10.6545
Å
α angle
95.64
°
β angle
95.64
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy4
Tb
3.00 · 42.9%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-32.1567
eV
Raw total energy
-32.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_410_spg12

Decomposition

TbDy5 Tb5Dy

Computed at

2024-05-10 17:33:19.710707

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: agm008795679).

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 agm008795679
data_agm008795679
_cell_length_a     6.12204
_cell_length_b     6.12204
_cell_length_c     10.65447
_cell_angle_alpha  95.63532
_cell_angle_beta   95.63532
_cell_angle_gamma  33.64467
_cell_volume       220.07424
_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
  Tb2 Tb 0.71440 0.71440 0.85667 1.00000
  Tb3 Tb 0.28560 0.28560 0.14333 1.00000
  Dy1 Dy 0.57129 0.57129 0.28644 1.00000
  Dy2 Dy 0.42871 0.42871 0.71356 1.00000
  Dy3 Dy 0.85706 0.85706 0.42884 1.00000
  Dy4 Dy 0.14294 0.14294 0.57116 1.00000
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