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TbDy2(H4Os)3

Alexandria ALEX

Alex-ID: agm006673576 · Space group: R-3m (#166)

Basic Information

Formula
TbDy2(H4Os)3
Alex-ID
agm006673576
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.31
ų
Cell a
5.9840
Å
Cell b
5.9840
Å
Cell c
5.9840
Å
α angle
64.45
°
β angle
64.45
°
γ angle
64.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2(H4Os)3
Tb
1.00 · 5.6%
Dy
2.00 · 11.1%
H
12.00 · 66.7%
Os
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2726
eV/atom
Formation energy
-0.2634
eV/atom
Corrected total energy
-91.1479
eV
Raw total energy
-91.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0855
eV
DOS at Fermi level
4.4224
Total magnetisation
0.9889
μB

Additional Information

Prototype ID

AB2C3D12_160_spg2

Decomposition

DyH3 TbH5Os DyH5Os Os

Computed at

2024-02-23 15:45:20

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: agm006673576).

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 agm006673576
data_agm006673576
_cell_length_a     5.98397
_cell_length_b     5.98397
_cell_length_c     5.98397
_cell_angle_alpha  64.45091
_cell_angle_beta   64.45091
_cell_angle_gamma  64.45091
_cell_volume       166.31056
_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 0.38442 0.38442 0.38442 1.00000
  Dy2 Dy 0.61558 0.61558 0.61558 1.00000
  H1 H 0.69939 0.16019 0.69939 1.00000
  H2 H 0.14206 0.57309 0.14206 1.00000
  H3 H 0.57309 0.14206 0.14206 1.00000
  H4 H 0.16019 0.69939 0.69939 1.00000
  H5 H 0.14206 0.14206 0.57309 1.00000
  H6 H 0.69939 0.69939 0.16019 1.00000
  H7 H 0.30061 0.83981 0.30061 1.00000
  H8 H 0.85794 0.42691 0.85794 1.00000
  H9 H 0.42691 0.85794 0.85794 1.00000
  H10 H 0.83981 0.30061 0.30061 1.00000
  H11 H 0.85794 0.85794 0.42691 1.00000
  H12 H 0.30061 0.30061 0.83981 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
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