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Nd(SmAg)3

Alexandria ALEX

Alex-ID: agm003545011 · Space group: C2/m (#12)

Basic Information

Formula
Nd(SmAg)3
Alex-ID
agm003545011
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.15
ų
Cell a
7.4630
Å
Cell b
7.4630
Å
Cell c
7.2515
Å
α angle
81.58
°
β angle
81.58
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmAg)3
Nd
2.00 · 14.3%
Sm
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.1244
eV/atom
Corrected total energy
-56.7354
eV
Raw total energy
-56.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
14.4949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_290_spg12

Decomposition

SmAg Nd

Computed at

2022-04-25 20:19:18.360092

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: agm003545011).

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 agm003545011
data_agm003545011
_cell_length_a     7.46295
_cell_length_b     7.46295
_cell_length_c     7.25149
_cell_angle_alpha  81.57956
_cell_angle_beta   81.57956
_cell_angle_gamma  89.79323
_cell_volume       395.15031
_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 0.74193 0.74193 0.00122 1.00000
  Nd2 Nd 0.25807 0.25807 0.99878 1.00000
  Sm1 Sm 0.66218 0.66218 0.55274 1.00000
  Sm2 Sm 0.18192 0.81808 0.50000 1.00000
  Sm3 Sm 0.81808 0.18192 0.50000 1.00000
  Sm4 Sm 0.27247 0.72753 0.00000 1.00000
  Sm5 Sm 0.72753 0.27247 0.00000 1.00000
  Sm6 Sm 0.33782 0.33782 0.44726 1.00000
  Ag1 Ag 0.95255 0.95255 0.20411 1.00000
  Ag2 Ag 0.01395 0.47340 0.71783 1.00000
  Ag3 Ag 0.47340 0.01395 0.71783 1.00000
  Ag4 Ag 0.98605 0.52660 0.28217 1.00000
  Ag5 Ag 0.52660 0.98605 0.28217 1.00000
  Ag6 Ag 0.04745 0.04745 0.79589 1.00000
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