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TbDy6Er3Tm2

Alexandria ALEX

Alex-ID: agm017669740 · Space group: P-31m (#162)

Basic Information

Formula
TbDy6Er3Tm2
Alex-ID
agm017669740
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
369.40
ų
Cell a
6.1233
Å
Cell b
6.1233
Å
Cell c
11.3762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy6Er3Tm2
Tb
1.00 · 8.3%
Dy
6.00 · 50.0%
Er
3.00 · 25.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-54.7869
eV
Raw total energy
-54.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
15.1842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Dy7Er2 TbDy5 Er2Tm ErTm2

Computed at

2025-04-01 22:07:12

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: agm017669740).

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 agm017669740
data_agm017669740
_cell_length_a     6.12327
_cell_length_b     6.12327
_cell_length_c     11.37616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       369.39731
_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 0.33397 0.00000 0.25013 1.00000
  Dy2 Dy 0.33397 0.33397 0.74987 1.00000
  Dy3 Dy 0.66603 0.00000 0.74987 1.00000
  Dy4 Dy 0.00000 0.33397 0.25013 1.00000
  Dy5 Dy 0.66603 0.66603 0.25013 1.00000
  Dy6 Dy 0.00000 0.66603 0.74987 1.00000
  Er1 Er 0.66667 0.33333 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.33333 0.66667 0.00000 1.00000
  Tm2 Tm 0.66667 0.33333 0.00000 1.00000
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