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Nd3(DyBi2)4

Alexandria ALEX

Alex-ID: agm003385196 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(DyBi2)4
Alex-ID
agm003385196
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
523.13
ų
Cell a
8.9983
Å
Cell b
9.0426
Å
Cell c
9.0426
Å
α angle
90.04
°
β angle
119.80
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyBi2)4
Nd
3.00 · 20.0%
Dy
4.00 · 26.7%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-0.6924
eV/atom
Corrected total energy
-74.1661
eV
Raw total energy
-74.1661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

NdDy2Bi3 NdBi2

Computed at

2022-02-23 08:21:57.565760

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: agm003385196).

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 agm003385196
data_agm003385196
_cell_length_a     8.99829
_cell_length_b     9.04259
_cell_length_c     9.04259
_cell_angle_alpha  90.04486
_cell_angle_beta   119.80446
_cell_angle_gamma  119.80446
_cell_volume       523.13265
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50251 0.24771 0.24771 1.00000
  Bi2 Bi 0.00000 0.74832 0.25168 1.00000
  Bi3 Bi 0.99314 0.24872 0.24872 1.00000
  Bi4 Bi 0.50000 0.75280 0.24720 1.00000
  Bi5 Bi 0.50000 0.24720 0.75280 1.00000
  Bi6 Bi 0.00686 0.75128 0.75128 1.00000
  Bi7 Bi 0.00000 0.25168 0.74832 1.00000
  Bi8 Bi 0.49749 0.75229 0.75229 1.00000
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