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Nd15Sm4Sc

Alexandria ALEX

Alex-ID: agm006036768 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd15Sm4Sc
Alex-ID
agm006036768
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
688.72
ų
Cell a
5.1690
Å
Cell b
5.1690
Å
Cell c
25.7769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd15Sm4Sc
Nd
15.00 · 75.0%
Sm
4.00 · 20.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-96.3437
eV
Raw total energy
-96.3437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
28.7240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Nd3Sm5 Nd Sc

Computed at

2023-08-16 13:01:46.276498

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: agm006036768).

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 agm006036768
data_agm006036768
_cell_length_a     5.16897
_cell_length_b     5.16897
_cell_length_c     25.77695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       688.71607
_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 0.50000 0.19682 1.00000
  Nd3 Nd 0.50000 0.50000 0.39911 1.00000
  Nd4 Nd 0.50000 0.50000 0.60089 1.00000
  Nd5 Nd 0.50000 0.50000 0.80318 1.00000
  Nd6 Nd 0.50000 0.00000 0.09603 1.00000
  Nd7 Nd 0.50000 0.00000 0.29799 1.00000
  Nd8 Nd 0.50000 0.00000 0.50000 1.00000
  Nd9 Nd 0.50000 0.00000 0.70201 1.00000
  Nd10 Nd 0.50000 0.00000 0.90397 1.00000
  Nd11 Nd 0.00000 0.50000 0.09603 1.00000
  Nd12 Nd 0.00000 0.50000 0.29799 1.00000
  Nd13 Nd 0.00000 0.50000 0.50000 1.00000
  Nd14 Nd 0.00000 0.50000 0.70201 1.00000
  Nd15 Nd 0.00000 0.50000 0.90397 1.00000
  Sm1 Sm 0.00000 0.00000 0.19695 1.00000
  Sm2 Sm 0.00000 0.00000 0.39895 1.00000
  Sm3 Sm 0.00000 0.00000 0.60105 1.00000
  Sm4 Sm 0.00000 0.00000 0.80305 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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