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SrNd14

Alexandria ALEX

Alex-ID: agm012098024 · Space group: Cmmm (#65)

Basic Information

Formula
SrNd14
Alex-ID
agm012098024
Elements
2
Sites
15
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
542.41
ų
Cell a
25.6212
Å
Cell b
25.6212
Å
Cell c
3.6453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd14
Sr
1.00 · 6.7%
Nd
14.00 · 93.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-67.4944
eV
Raw total energy
-67.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
22.7209
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB14_5_spg65

Decomposition

Nd Sr

Computed at

2024-06-27 19:57:34.037813

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: agm012098024).

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 agm012098024
data_agm012098024
_cell_length_a     25.62118
_cell_length_b     25.62118
_cell_length_c     3.64526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.89871
_cell_volume       542.40974
_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 0.50000 1.00000
  Nd1 Nd 0.86063 0.13937 0.00000 1.00000
  Nd2 Nd 0.13937 0.86063 0.00000 1.00000
  Nd3 Nd 0.60012 0.39988 0.50000 1.00000
  Nd4 Nd 0.53749 0.46251 0.00000 1.00000
  Nd5 Nd 0.07121 0.92879 0.00000 1.00000
  Nd6 Nd 0.33229 0.66771 0.50000 1.00000
  Nd7 Nd 0.92879 0.07121 0.00000 1.00000
  Nd8 Nd 0.20534 0.79466 0.50000 1.00000
  Nd9 Nd 0.46251 0.53749 0.00000 1.00000
  Nd10 Nd 0.72986 0.27014 0.00000 1.00000
  Nd11 Nd 0.79466 0.20534 0.50000 1.00000
  Nd12 Nd 0.66771 0.33229 0.50000 1.00000
  Nd13 Nd 0.27014 0.72986 0.00000 1.00000
  Nd14 Nd 0.39988 0.60012 0.50000 1.00000
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