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Tb2Dy2Bi2H

Alexandria ALEX

Alex-ID: agm006454473 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Dy2Bi2H
Alex-ID
agm006454473
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.52
ų
Cell a
9.2294
Å
Cell b
9.2294
Å
Cell c
9.2294
Å
α angle
151.60
°
β angle
151.60
°
γ angle
40.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Bi2H
Tb
2.00 · 28.6%
Dy
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-33.8008
eV
Raw total energy
-33.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6327
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Tb5Dy5Bi6 Tb3Dy2Bi3 TbDy3H8 Dy

Computed at

2024-03-02 13:45:52.274370

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: agm006454473).

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 agm006454473
data_agm006454473
_cell_length_a     9.22941
_cell_length_b     9.22941
_cell_length_c     9.22941
_cell_angle_alpha  151.59713
_cell_angle_beta   151.59713
_cell_angle_gamma  40.60192
_cell_volume       177.51638
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.17703 0.17703 0.00000 1.00000
  Dy2 Dy 0.82297 0.82297 0.00000 1.00000
  Bi1 Bi 0.36043 0.36043 0.00000 1.00000
  Bi2 Bi 0.63957 0.63957 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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