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Nd2Dy2Bi2H

Alexandria ALEX

Alex-ID: agm006450992 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Dy2Bi2H
Alex-ID
agm006450992
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.87
ų
Cell a
9.3856
Å
Cell b
9.3856
Å
Cell c
9.3856
Å
α angle
151.58
°
β angle
151.58
°
γ angle
40.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Bi2H
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.6767
eV/atom
Corrected total energy
-34.4905
eV
Raw total energy
-34.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.3757
Total magnetisation
1.0043
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Nd3Dy2Bi3 DyH2 Dy

Computed at

2024-03-01 21:39:07.440217

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: agm006450992).

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 agm006450992
data_agm006450992
_cell_length_a     9.38557
_cell_length_b     9.38557
_cell_length_c     9.38557
_cell_angle_alpha  151.58111
_cell_angle_beta   151.58111
_cell_angle_gamma  40.62534
_cell_volume       186.87235
_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
  Nd1 Nd 0.17842 0.17842 0.00000 1.00000
  Nd2 Nd 0.82158 0.82158 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.36623 0.36623 0.00000 1.00000
  Bi2 Bi 0.63377 0.63377 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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