Navigation

HEAS Data Platform · Materials Science Database

Nd3ZrBi5

Alexandria ALEX

Alex-ID: agm048279092 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd3ZrBi5
Alex-ID
agm048279092
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
538.60
ų
Cell a
9.7972
Å
Cell b
9.7972
Å
Cell c
6.4808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ZrBi5
Nd
6.00 · 33.3%
Zr
2.00 · 11.1%
Bi
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7396
eV/atom
Corrected total energy
-97.8263
eV
Raw total energy
-97.8263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.8373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

ZrBi2 NdBi

Computed at

2024-12-24 03:11:37

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: agm048279092).

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 agm048279092
data_agm048279092
_cell_length_a     9.79723
_cell_length_b     9.79723
_cell_length_c     6.48080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02232
_cell_volume       538.60192
_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 0.37959 0.37959 0.25000 1.00000
  Nd2 Nd 0.00015 0.37955 0.75000 1.00000
  Nd3 Nd 0.37955 0.00015 0.75000 1.00000
  Nd4 Nd 0.62045 0.99985 0.25000 1.00000
  Nd5 Nd 0.99985 0.62045 0.25000 1.00000
  Nd6 Nd 0.62041 0.62041 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33328 0.66672 0.50000 1.00000
  Bi2 Bi 0.66672 0.33328 0.00000 1.00000
  Bi3 Bi 0.73327 0.73327 0.25000 1.00000
  Bi4 Bi 0.99995 0.73337 0.75000 1.00000
  Bi5 Bi 0.66672 0.33328 0.50000 1.00000
  Bi6 Bi 0.33328 0.66672 0.00000 1.00000
  Bi7 Bi 0.26673 0.26673 0.75000 1.00000
  Bi8 Bi 0.00005 0.26663 0.25000 1.00000
  Bi9 Bi 0.26663 0.00005 0.25000 1.00000
  Bi10 Bi 0.73337 0.99995 0.75000 1.00000
Get direct link