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Dy7Ta(BiH)2

Alexandria ALEX

Alex-ID: agm006643383 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy7Ta(BiH)2
Alex-ID
agm006643383
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
289.56
ų
Cell a
14.1932
Å
Cell b
14.1932
Å
Cell c
14.1932
Å
α angle
161.44
°
β angle
161.44
°
γ angle
26.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Ta(BiH)2
Dy
7.00 · 58.3%
Ta
1.00 · 8.3%
Bi
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.3518
eV/atom
Corrected total energy
-62.5414
eV
Raw total energy
-62.5414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.2393
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

Dy5Bi3 DyH2 Dy Ta

Computed at

2024-07-09 14:48:00.846216

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: agm006643383).

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 agm006643383
data_agm006643383
_cell_length_a     14.19322
_cell_length_b     14.19322
_cell_length_c     14.19322
_cell_angle_alpha  161.44032
_cell_angle_beta   161.44032
_cell_angle_gamma  26.36473
_cell_volume       289.56130
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.70624 0.70624 0.00000 1.00000
  Dy3 Dy 0.29376 0.29376 0.00000 1.00000
  Dy4 Dy 0.08853 0.58853 0.50000 1.00000
  Dy5 Dy 0.58853 0.08853 0.50000 1.00000
  Dy6 Dy 0.41147 0.91147 0.50000 1.00000
  Dy7 Dy 0.91147 0.41147 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.18012 0.18012 0.00000 1.00000
  Bi2 Bi 0.81988 0.81988 0.00000 1.00000
  H1 H 0.41765 0.41765 0.00000 1.00000
  H2 H 0.58235 0.58235 0.00000 1.00000
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