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Nd2Sm3HoSb6

Alexandria ALEX

Alex-ID: agm034362354 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3HoSb6
Alex-ID
agm034362354
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.45
ų
Cell a
9.9948
Å
Cell b
9.9948
Å
Cell c
8.9467
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3HoSb6
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Ho
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.1656
eV/atom
Corrected total energy
-67.0152
eV
Raw total energy
-67.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.5423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_406_spg12

Decomposition

Nd3SmSb4 NdSm3Sb4 HoSb

Computed at

2024-08-25 00:04:25.186299

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: agm034362354).

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 agm034362354
data_agm034362354
_cell_length_a     9.99481
_cell_length_b     9.99481
_cell_length_c     8.94669
_cell_angle_alpha  77.04072
_cell_angle_beta   77.04072
_cell_angle_gamma  25.86603
_cell_volume       379.44876
_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 0.83419 0.83419 0.83233 1.00000
  Nd2 Nd 0.16581 0.16581 0.16767 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83222 0.83222 0.33386 1.00000
  Sm3 Sm 0.16778 0.16778 0.66614 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33547 0.33547 0.57965 1.00000
  Sb2 Sb 0.66608 0.66608 0.91491 1.00000
  Sb3 Sb 0.66453 0.66453 0.42035 1.00000
  Sb4 Sb 0.99849 0.99849 0.25546 1.00000
  Sb5 Sb 0.00151 0.00151 0.74454 1.00000
  Sb6 Sb 0.33392 0.33392 0.08509 1.00000
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