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Tb2Dy3Tm

Alexandria ALEX

Alex-ID: agm020333380 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Dy3Tm
Alex-ID
agm020333380
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.86
ų
Cell a
9.3750
Å
Cell b
9.3750
Å
Cell c
11.4504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Tm
Tb
4.00 · 33.3%
Dy
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-55.1205
eV
Raw total energy
-55.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
12.1111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2025-01-16 08:11:12

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: agm020333380).

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 agm020333380
data_agm020333380
_cell_length_a     9.37501
_cell_length_b     9.37501
_cell_length_c     11.45040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.25395
_cell_volume       372.85899
_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 0.22198 0.77802 0.25000 1.00000
  Tb2 Tb 0.77802 0.22198 0.75000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33358 0.66642 0.00015 1.00000
  Dy2 Dy 0.66642 0.33358 0.99985 1.00000
  Dy3 Dy 0.66642 0.33358 0.50015 1.00000
  Dy4 Dy 0.33358 0.66642 0.49985 1.00000
  Dy5 Dy 0.88983 0.11017 0.25000 1.00000
  Dy6 Dy 0.11017 0.88983 0.75000 1.00000
  Tm1 Tm 0.55575 0.44425 0.25000 1.00000
  Tm2 Tm 0.44425 0.55575 0.75000 1.00000
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