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Tb2Dy6HoTm3

Alexandria ALEX

Alex-ID: agm004660643 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy6HoTm3
Alex-ID
agm004660643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.34
ų
Cell a
6.0990
Å
Cell b
6.0990
Å
Cell c
11.6660
Å
α angle
94.98
°
β angle
94.98
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy6HoTm3
Tb
2.00 · 16.7%
Dy
6.00 · 50.0%
Ho
1.00 · 8.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-54.6363
eV
Raw total energy
-54.6362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
15.9030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

HoTm5 Tb2Ho TbDy5

Computed at

2022-06-30 06:04:19.858714

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: agm004660643).

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 agm004660643
data_agm004660643
_cell_length_a     6.09903
_cell_length_b     6.09903
_cell_length_c     11.66599
_cell_angle_alpha  94.98318
_cell_angle_beta   94.98318
_cell_angle_gamma  119.93965
_cell_volume       370.33538
_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 0.33335 0.66665 0.00000 1.00000
  Tb2 Tb 0.66665 0.33335 0.00000 1.00000
  Dy1 Dy 0.91556 0.58238 0.74831 1.00000
  Dy2 Dy 0.75129 0.75129 0.25176 1.00000
  Dy3 Dy 0.08444 0.41762 0.25169 1.00000
  Dy4 Dy 0.58238 0.91556 0.74831 1.00000
  Dy5 Dy 0.24871 0.24871 0.74824 1.00000
  Dy6 Dy 0.41762 0.08444 0.25169 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.16660 0.83340 0.50000 1.00000
  Tm2 Tm 0.83340 0.16660 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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