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Nd3Sm3Ho8

Alexandria ALEX

Alex-ID: agm005692173 · Space group: Immm (#71)

Basic Information

Formula
Nd3Sm3Ho8
Alex-ID
agm005692173
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.55
ų
Cell a
5.6743
Å
Cell b
9.7274
Å
Cell c
9.7275
Å
α angle
102.53
°
β angle
73.02
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3Ho8
Nd
3.00 · 21.4%
Sm
3.00 · 21.4%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
0.1113
eV/atom
Corrected total energy
-63.5570
eV
Raw total energy
-63.5570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
21.6175
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Nd(SmHo3)2 Nd3SmHo4 NdSm3Ho4

Computed at

2023-06-29 10:33:46.611213

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: agm005692173).

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 agm005692173
data_agm005692173
_cell_length_a     5.67430
_cell_length_b     9.72743
_cell_length_c     9.72749
_cell_angle_alpha  102.53013
_cell_angle_beta   73.02028
_cell_angle_gamma  73.02019
_cell_volume       463.54678
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.81401 0.18599 1.00000
  Nd3 Nd 1.00000 0.18599 0.81401 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.80081 0.19983 0.19983 1.00000
  Sm3 Sm 0.19919 0.80017 0.80017 1.00000
  Ho1 Ho 0.66146 0.11862 0.55870 1.00000
  Ho2 Ho 0.33854 0.88138 0.44130 1.00000
  Ho3 Ho 0.66146 0.55870 0.11862 1.00000
  Ho4 Ho 0.33854 0.44130 0.88138 1.00000
  Ho5 Ho 0.84040 0.76201 0.55693 1.00000
  Ho6 Ho 0.15960 0.23799 0.44307 1.00000
  Ho7 Ho 0.84040 0.55693 0.76201 1.00000
  Ho8 Ho 0.15960 0.44307 0.23799 1.00000
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