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Tb2Dy7Tm3

Alexandria ALEX

Alex-ID: agm003351663 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Dy7Tm3
Alex-ID
agm003351663
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
375.66
ų
Cell a
3.5704
Å
Cell b
5.6440
Å
Cell c
18.8541
Å
α angle
98.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy7Tm3
Tb
2.00 · 16.7%
Dy
7.00 · 58.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
0.1168
eV/atom
Corrected total energy
-53.5039
eV
Raw total energy
-53.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
17.6176
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C7_104_spg10

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2022-02-03 03:30:27.278707

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: agm003351663).

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 agm003351663
data_agm003351663
_cell_length_a     3.57043
_cell_length_b     5.64404
_cell_length_c     18.85411
_cell_angle_alpha  98.60819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.66102
_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 0.85210 0.70420 1.00000
  Tb2 Tb 0.00000 0.14790 0.29580 1.00000
  Dy1 Dy 0.00000 0.40852 0.81705 1.00000
  Dy2 Dy 0.00000 0.76878 0.53755 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.59148 0.18295 1.00000
  Dy5 Dy 0.50000 0.07165 0.14331 1.00000
  Dy6 Dy 0.50000 0.92835 0.85669 1.00000
  Dy7 Dy 0.00000 0.23122 0.46245 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.68501 0.37002 1.00000
  Tm3 Tm 0.50000 0.31499 0.62998 1.00000
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