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SrNd3

Alexandria ALEX

Alex-ID: agm005489801 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrNd3
Alex-ID
agm005489801
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
309.46
ų
Cell a
7.6740
Å
Cell b
7.6740
Å
Cell c
6.0677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd3
Sr
2.00 · 25.0%
Nd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.1510
eV/atom
Corrected total energy
-30.8050
eV
Raw total energy
-30.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.3375
Total magnetisation
0.0201
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Nd Sr

Computed at

2023-03-19 04:27:54.291066

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: agm005489801).

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 agm005489801
data_agm005489801
_cell_length_a     7.67398
_cell_length_b     7.67398
_cell_length_c     6.06772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.45530
_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 0.33333 0.66667 0.75000 1.00000
  Sr2 Sr 0.66667 0.33333 0.25000 1.00000
  Nd1 Nd 0.16007 0.32014 0.25000 1.00000
  Nd2 Nd 0.67986 0.83993 0.25000 1.00000
  Nd3 Nd 0.16007 0.83993 0.25000 1.00000
  Nd4 Nd 0.83993 0.67986 0.75000 1.00000
  Nd5 Nd 0.32014 0.16007 0.75000 1.00000
  Nd6 Nd 0.83993 0.16007 0.75000 1.00000
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