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SrNd3Bi2

Alexandria ALEX

Alex-ID: agm072048643 · Space group: P6/mmm (#191)

Basic Information

Formula
SrNd3Bi2
Alex-ID
agm072048643
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
236.88
ų
Cell a
7.5518
Å
Cell b
7.5518
Å
Cell c
4.7963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd3Bi2
Sr
1.00 · 16.7%
Nd
3.00 · 50.0%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-26.7559
eV
Raw total energy
-26.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9272
Total magnetisation
1.5545
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Nd5Bi3 Sr5Bi3 Nd

Computed at

2024-09-13 13:38:10.215451

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: agm072048643).

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 agm072048643
data_agm072048643
_cell_length_a     7.55181
_cell_length_b     7.55181
_cell_length_c     4.79627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.88439
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33333 0.66667 0.00000 1.00000
  Bi2 Bi 0.66667 0.33333 0.00000 1.00000
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