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TbDy3Tm4

Alexandria ALEX

Alex-ID: agm012815249 · Space group: C2/m (#12)

Basic Information

Formula
TbDy3Tm4
Alex-ID
agm012815249
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.32
ų
Cell a
11.8861
Å
Cell b
11.8861
Å
Cell c
6.1009
Å
α angle
75.17
°
β angle
104.83
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Tm4
Tb
1.00 · 12.5%
Dy
3.00 · 37.5%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-36.3079
eV
Raw total energy
-36.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.9679
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_439_spg12

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2025-04-01 22:08:38

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: agm012815249).

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 agm012815249
data_agm012815249
_cell_length_a     11.88607
_cell_length_b     11.88607
_cell_length_c     6.10086
_cell_angle_alpha  75.17122
_cell_angle_beta   104.82878
_cell_angle_gamma  162.93525
_cell_volume       244.31596
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.37429 0.62571 0.03937 1.00000
  Dy3 Dy 0.62571 0.37429 0.96063 1.00000
  Tm1 Tm 0.12572 0.87428 0.46051 1.00000
  Tm2 Tm 0.87428 0.12572 0.53949 1.00000
  Tm3 Tm 0.25048 0.74952 0.25103 1.00000
  Tm4 Tm 0.74952 0.25048 0.74897 1.00000
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