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Nd5Sm2

Alexandria ALEX

Alex-ID: agm010095065 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm2
Alex-ID
agm010095065
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.87
ų
Cell a
6.3484
Å
Cell b
6.3484
Å
Cell c
8.1950
Å
α angle
82.56
°
β angle
82.56
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2
Nd
5.00 · 71.4%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-33.1940
eV
Raw total energy
-33.1940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_142_spg12

Decomposition

Nd3Sm5 Nd

Computed at

2024-05-14 18:43:46.616162

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: agm010095065).

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 agm010095065
data_agm010095065
_cell_length_a     6.34840
_cell_length_b     6.34840
_cell_length_c     8.19502
_cell_angle_alpha  82.56032
_cell_angle_beta   82.56032
_cell_angle_gamma  48.23755
_cell_volume       243.86652
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.71386 0.71386 0.85590 1.00000
  Nd3 Nd 0.28614 0.28614 0.14410 1.00000
  Nd4 Nd 0.57173 0.57173 0.28682 1.00000
  Nd5 Nd 0.42827 0.42827 0.71318 1.00000
  Sm1 Sm 0.85716 0.85716 0.42927 1.00000
  Sm2 Sm 0.14284 0.14284 0.57073 1.00000
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