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Nd12Sm5In2

Alexandria ALEX

Alex-ID: agm003371850 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Sm5In2
Alex-ID
agm003371850
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.02
ų
Cell a
9.4248
Å
Cell b
9.1636
Å
Cell c
8.6983
Å
α angle
93.08
°
β angle
90.00
°
γ angle
120.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Sm5In2
Nd
12.00 · 63.2%
Sm
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-86.6812
eV
Raw total energy
-86.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8245
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Nd3Sm5 Nd5SmIn2 Nd

Computed at

2022-02-06 22:43:23.711064

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: agm003371850).

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 agm003371850
data_agm003371850
_cell_length_a     9.42478
_cell_length_b     9.16358
_cell_length_c     8.69827
_cell_angle_alpha  93.07583
_cell_angle_beta   90.00000
_cell_angle_gamma  120.94746
_cell_volume       643.01731
_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 0.92076 0.84151 0.11507 1.00000
  Nd2 Nd 0.03893 0.70772 0.76419 1.00000
  Nd3 Nd 0.66879 0.70772 0.76419 1.00000
  Nd4 Nd 0.18049 0.74947 0.33051 1.00000
  Nd5 Nd 0.56898 0.74947 0.33051 1.00000
  Nd6 Nd 0.44357 0.88713 0.67542 1.00000
  Nd7 Nd 0.55643 0.11287 0.32458 1.00000
  Nd8 Nd 0.81951 0.25053 0.66949 1.00000
  Nd9 Nd 0.43102 0.25053 0.66949 1.00000
  Nd10 Nd 0.96107 0.29228 0.23581 1.00000
  Nd11 Nd 0.33121 0.29228 0.23581 1.00000
  Nd12 Nd 0.07924 0.15849 0.88493 1.00000
  Sm1 Sm 0.23195 0.46389 0.58035 1.00000
  Sm2 Sm 0.30973 0.61947 0.98619 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69027 0.38053 0.01381 1.00000
  Sm5 Sm 0.76805 0.53611 0.41965 1.00000
  In1 In 0.67487 1.00000 1.00000 1.00000
  In2 In 0.32513 0.00000 0.00000 1.00000
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