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Tb3Dy6Er2Tm

Alexandria ALEX

Alex-ID: agm018246774 · Space group: P-31m (#162)

Basic Information

Formula
Tb3Dy6Er2Tm
Alex-ID
agm018246774
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
372.41
ų
Cell a
6.1393
Å
Cell b
6.1393
Å
Cell c
11.4090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy6Er2Tm
Tb
3.00 · 25.0%
Dy
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-55.0506
eV
Raw total energy
-55.0506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.8871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_602_spg2

Decomposition

TbDy5 Er2Tm Tb5Dy

Computed at

2025-03-09 08:33:37

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: agm018246774).

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 agm018246774
data_agm018246774
_cell_length_a     6.13932
_cell_length_b     6.13932
_cell_length_c     11.40896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.40633
_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 0.66667 0.33333 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33310 0.00000 0.24858 1.00000
  Dy2 Dy 0.33310 0.33310 0.75142 1.00000
  Dy3 Dy 0.66690 0.00000 0.75142 1.00000
  Dy4 Dy 0.00000 0.33310 0.24858 1.00000
  Dy5 Dy 0.66690 0.66690 0.24858 1.00000
  Dy6 Dy 0.00000 0.66690 0.75142 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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