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Nd(SmHo2)3

Alexandria ALEX

Alex-ID: agm005969751 · Space group: R32 (#155)

Basic Information

Formula
Nd(SmHo2)3
Alex-ID
agm005969751
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
328.11
ų
Cell a
9.8922
Å
Cell b
9.8922
Å
Cell c
6.8999
Å
α angle
44.21
°
β angle
44.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmHo2)3
Nd
1.00 · 10.0%
Sm
3.00 · 30.0%
Ho
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
0.2908
eV/atom
Corrected total energy
-43.5060
eV
Raw total energy
-43.5060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
20.8600
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Nd(SmHo3)2 Sm2Ho7 NdSm3Ho4

Computed at

2023-09-18 15:31:31

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: agm005969751).

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 agm005969751
data_agm005969751
_cell_length_a     9.89222
_cell_length_b     9.89222
_cell_length_c     6.89988
_cell_angle_alpha  44.20581
_cell_angle_beta   44.20580
_cell_angle_gamma  59.99999
_cell_volume       328.10629
_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 0.89909 0.89909 0.30275 1.00000
  Sm1 Sm 0.39899 0.39899 0.80304 1.00000
  Sm2 Sm 0.64706 0.64706 0.05883 1.00000
  Sm3 Sm 0.14975 0.14975 0.55076 1.00000
  Ho1 Ho 0.90130 0.57242 0.29748 1.00000
  Ho2 Ho 0.22880 0.90130 0.29748 1.00000
  Ho3 Ho 0.57242 0.22880 0.29748 1.00000
  Ho4 Ho 0.07343 0.40123 0.79740 1.00000
  Ho5 Ho 0.72794 0.07343 0.79740 1.00000
  Ho6 Ho 0.40123 0.72794 0.79740 1.00000
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