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Nd3Sm8Ho

Alexandria ALEX

Alex-ID: agm005957553 · Space group: Immm (#71)

Basic Information

Formula
Nd3Sm8Ho
Alex-ID
agm005957553
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
437.38
ų
Cell a
8.7857
Å
Cell b
8.7857
Å
Cell c
8.7857
Å
α angle
97.14
°
β angle
99.07
°
γ angle
135.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm8Ho
Nd
3.00 · 25.0%
Sm
8.00 · 66.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3007
eV/atom
Formation energy
0.2994
eV/atom
Corrected total energy
-53.0905
eV
Raw total energy
-53.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
15.4233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Nd3Sm5 NdSm5 NdSm3Ho4

Computed at

2023-09-08 13:58:13.772248

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: agm005957553).

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 agm005957553
data_agm005957553
_cell_length_a     8.78569
_cell_length_b     8.78570
_cell_length_c     8.78574
_cell_angle_alpha  97.13808
_cell_angle_beta   99.07252
_cell_angle_gamma  135.89386
_cell_volume       437.37604
_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 0.74582 0.24582 1.00000
  Nd2 Nd 0.50000 0.25418 0.75418 1.00000
  Nd3 Nd 1.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.49744 0.25463 0.24296 1.00000
  Sm2 Sm 0.50255 0.74552 0.75719 1.00000
  Sm3 Sm 0.98834 0.74537 0.24282 1.00000
  Sm4 Sm 0.01168 0.25449 0.75704 1.00000
  Sm5 Sm 0.16548 0.24909 0.41457 1.00000
  Sm6 Sm 0.83452 0.24910 0.08362 1.00000
  Sm7 Sm 0.16548 0.75091 0.91638 1.00000
  Sm8 Sm 0.83452 0.75090 0.58543 1.00000
  Ho1 Ho 1.00000 1.00000 1.00000 1.00000
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