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Tb5Dy2Bi3H2

Alexandria ALEX

Alex-ID: agm006401577 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb5Dy2Bi3H2
Alex-ID
agm006401577
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.02
ų
Cell a
14.2687
Å
Cell b
14.2687
Å
Cell c
14.2687
Å
α angle
161.38
°
β angle
161.38
°
γ angle
26.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy2Bi3H2
Tb
5.00 · 41.7%
Dy
2.00 · 16.7%
Bi
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.5468
eV/atom
Corrected total energy
-57.0529
eV
Raw total energy
-57.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
11.7806
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B2C3D5_19_spg139

Decomposition

Tb3Dy2Bi3 TbDy3H8 Tb5Bi3 Dy

Computed at

2024-02-27 07:41:46

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: agm006401577).

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 agm006401577
data_agm006401577
_cell_length_a     14.26868
_cell_length_b     14.26868
_cell_length_c     14.26868
_cell_angle_alpha  161.38112
_cell_angle_beta   161.38112
_cell_angle_gamma  26.44960
_cell_volume       296.01590
_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 0.59396 0.09396 0.50000 1.00000
  Tb2 Tb 0.40604 0.90604 0.50000 1.00000
  Tb3 Tb 0.09396 0.59396 0.50000 1.00000
  Tb4 Tb 0.90604 0.40604 0.50000 1.00000
  Tb5 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.70507 0.70507 0.00000 1.00000
  Dy2 Dy 0.29493 0.29493 0.00000 1.00000
  Bi1 Bi 0.18177 0.18177 0.00000 1.00000
  Bi2 Bi 0.81823 0.81823 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41931 0.41931 0.00000 1.00000
  H2 H 0.58069 0.58069 0.00000 1.00000
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