Navigation

HEAS Data Platform · Materials Science Database

Tb3DyHo2

Alexandria ALEX

Alex-ID: agm033467374 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3DyHo2
Alex-ID
agm033467374
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.80
ų
Cell a
7.9161
Å
Cell b
7.9161
Å
Cell c
4.9950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyHo2
Tb
3.00 · 50.0%
Dy
1.00 · 16.7%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-27.5464
eV
Raw total energy
-27.5464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.6649
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2025-04-15 10:16:08

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: agm033467374).

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 agm033467374
data_agm033467374
_cell_length_a     7.91612
_cell_length_b     7.91612
_cell_length_c     4.99496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13242
_cell_volume       187.79512
_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 0.33327 0.66673 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.66673 0.33327 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.83319 0.16681 0.00000 1.00000
  Ho2 Ho 0.16681 0.83319 0.00000 1.00000
Get direct link