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Tb2(DyTm)5

Alexandria ALEX

Alex-ID: agm005650148 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(DyTm)5
Alex-ID
agm005650148
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.42
ų
Cell a
4.9654
Å
Cell b
7.8582
Å
Cell c
10.5534
Å
α angle
72.68
°
β angle
76.39
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(DyTm)5
Tb
2.00 · 16.7%
Dy
5.00 · 41.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-54.3678
eV
Raw total energy
-54.3678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
16.6855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2023-06-19 07:43:00.891016

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: agm005650148).

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 agm005650148
data_agm005650148
_cell_length_a     4.96543
_cell_length_b     7.85818
_cell_length_c     10.55340
_cell_angle_alpha  72.67870
_cell_angle_beta   76.39334
_cell_angle_gamma  71.58243
_cell_volume       368.41641
_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 0.91677 0.41739 0.74907 1.00000
  Tb2 Tb 0.08323 0.58261 0.25093 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.33375 0.33297 0.99953 1.00000
  Dy3 Dy 0.41591 0.91790 0.25028 1.00000
  Dy4 Dy 0.58409 0.08210 0.74972 1.00000
  Dy5 Dy 0.66625 0.66703 0.00047 1.00000
  Tm1 Tm 0.83247 0.83483 0.50023 1.00000
  Tm2 Tm 0.24983 0.75081 0.74954 1.00000
  Tm3 Tm 0.75017 0.24919 0.25046 1.00000
  Tm4 Tm 0.16753 0.16517 0.49977 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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