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DyBi(H3Ir)2

Alexandria ALEX

Alex-ID: agm007706196 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
DyBi(H3Ir)2
Alex-ID
agm007706196
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.65
ų
Cell a
4.7823
Å
Cell b
6.1682
Å
Cell c
9.4026
Å
α angle
60.79
°
β angle
89.88
°
γ angle
98.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBi(H3Ir)2
Dy
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-97.8621
eV
Raw total energy
-97.8621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
2.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2188_spg63

Decomposition

Bi3Ir DyH6Ir Ir

Computed at

2024-03-05 15:42:40.614024

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: agm007706196).

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 agm007706196
data_agm007706196
_cell_length_a     4.78234
_cell_length_b     6.16815
_cell_length_c     9.40256
_cell_angle_alpha  60.78744
_cell_angle_beta   89.87814
_cell_angle_gamma  98.35518
_cell_volume       238.65494
_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 0.70210 0.71773 0.10190 1.00000
  Dy2 Dy 0.29790 0.28227 0.89810 1.00000
  Bi1 Bi 0.21512 0.82404 0.55444 1.00000
  Bi2 Bi 0.78488 0.17596 0.44556 1.00000
  H1 H 0.78728 0.19576 0.93503 1.00000
  H2 H 0.63283 0.41597 0.66739 1.00000
  H3 H 0.21272 0.80424 0.06497 1.00000
  H4 H 0.36717 0.58403 0.33261 1.00000
  H5 H 0.15737 0.15949 0.17995 1.00000
  H6 H 0.38133 0.05868 0.74649 1.00000
  H7 H 0.84263 0.84051 0.82005 1.00000
  H8 H 0.61867 0.94132 0.25351 1.00000
  H9 H 0.54790 0.37345 0.07636 1.00000
  H10 H 0.05536 0.34259 0.67152 1.00000
  H11 H 0.45210 0.62655 0.92364 1.00000
  H12 H 0.94464 0.65741 0.32848 1.00000
  Ir1 Ir 0.24053 0.85136 0.24344 1.00000
  Ir2 Ir 0.18148 0.77031 0.88297 1.00000
  Ir3 Ir 0.75947 0.14864 0.75656 1.00000
  Ir4 Ir 0.81852 0.22969 0.11703 1.00000
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