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Tb4Dy2Tm3

Alexandria ALEX

Alex-ID: agm003333761 · Space group: Cccm (#66)

Basic Information

Formula
Tb4Dy2Tm3
Alex-ID
agm003333761
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
558.33
ų
Cell a
6.9450
Å
Cell b
11.8729
Å
Cell c
11.8729
Å
α angle
47.90
°
β angle
54.22
°
γ angle
54.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy2Tm3
Tb
8.00 · 44.4%
Dy
4.00 · 22.2%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
0.0506
eV/atom
Corrected total energy
-81.3915
eV
Raw total energy
-81.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
23.4593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2022-01-30 05:28:04.131825

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: agm003333761).

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 agm003333761
data_agm003333761
_cell_length_a     6.94502
_cell_length_b     11.87289
_cell_length_c     11.87289
_cell_angle_alpha  47.90102
_cell_angle_beta   54.22291
_cell_angle_gamma  54.22293
_cell_volume       558.32890
_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 0.46724 0.85082 0.18205 1.00000
  Tb2 Tb 0.03278 0.81794 0.14917 1.00000
  Tb3 Tb 0.53276 0.14918 0.81795 1.00000
  Tb4 Tb 0.96722 0.18206 0.85083 1.00000
  Tb5 Tb 0.84986 0.18204 0.46796 1.00000
  Tb6 Tb 0.65013 0.53205 0.81796 1.00000
  Tb7 Tb 0.15014 0.81796 0.53204 1.00000
  Tb8 Tb 0.34987 0.46795 0.18204 1.00000
  Dy1 Dy 0.31795 0.14983 0.53222 1.00000
  Dy2 Dy 0.18204 0.46779 0.85017 1.00000
  Dy3 Dy 0.68205 0.85017 0.46778 1.00000
  Dy4 Dy 0.81796 0.53221 0.14983 1.00000
  Tm1 Tm 0.91537 0.16718 0.16741 1.00000
  Tm2 Tm 0.58458 0.83259 0.83282 1.00000
  Tm3 Tm 0.08463 0.83282 0.83259 1.00000
  Tm4 Tm 0.41542 0.16741 0.16718 1.00000
  Tm5 Tm 0.24997 0.50027 0.49973 1.00000
  Tm6 Tm 0.75003 0.49973 0.50027 1.00000
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