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Nd5Sm12Ho

Alexandria ALEX

Alex-ID: agm064477013 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm12Ho
Alex-ID
agm064477013
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
611.94
ų
Cell a
6.3163
Å
Cell b
6.3163
Å
Cell c
17.8288
Å
α angle
86.60
°
β angle
93.40
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm12Ho
Nd
5.00 · 27.8%
Sm
12.00 · 66.7%
Ho
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-84.9771
eV
Raw total energy
-84.9771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
20.3867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_77_spg12

Decomposition

Nd3Sm5 NdSm5 NdSm3Ho4

Computed at

2025-02-02 11:04:13

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: agm064477013).

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 agm064477013
data_agm064477013
_cell_length_a     6.31632
_cell_length_b     6.31632
_cell_length_c     17.82878
_cell_angle_alpha  86.60163
_cell_angle_beta   93.39837
_cell_angle_gamma  60.04507
_cell_volume       611.93875
_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 0.83337 0.83337 0.00000 1.00000
  Nd3 Nd 0.16663 0.16663 0.00000 1.00000
  Nd4 Nd 0.33339 0.33339 0.50000 1.00000
  Nd5 Nd 0.66661 0.66661 0.50000 1.00000
  Sm1 Sm 0.77710 0.22290 0.83268 1.00000
  Sm2 Sm 0.22290 0.77710 0.16732 1.00000
  Sm3 Sm 0.61199 0.38801 0.33315 1.00000
  Sm4 Sm 0.38801 0.61199 0.66685 1.00000
  Sm5 Sm 0.94388 0.72381 0.33315 1.00000
  Sm6 Sm 0.72381 0.94388 0.66685 1.00000
  Sm7 Sm 0.27619 0.05612 0.33315 1.00000
  Sm8 Sm 0.05612 0.27619 0.66685 1.00000
  Sm9 Sm 0.88916 0.44451 0.16730 1.00000
  Sm10 Sm 0.55549 0.11084 0.16730 1.00000
  Sm11 Sm 0.44451 0.88916 0.83270 1.00000
  Sm12 Sm 0.11084 0.55549 0.83270 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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