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NdSm3Ho5

Alexandria ALEX

Alex-ID: agm005960346 · Space group: C2/c (#15)

Basic Information

Formula
NdSm3Ho5
Alex-ID
agm005960346
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.13
ų
Cell a
6.7099
Å
Cell b
12.1037
Å
Cell c
11.3753
Å
α angle
135.55
°
β angle
90.00
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3Ho5
Nd
2.00 · 11.1%
Sm
6.00 · 33.3%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
0.1663
eV/atom
Corrected total energy
-80.6786
eV
Raw total energy
-80.6786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_372_spg15

Decomposition

Nd(SmHo3)2 Sm2Ho7 NdSm3Ho4

Computed at

2023-08-01 06:43:26.471254

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: agm005960346).

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 agm005960346
data_agm005960346
_cell_length_a     6.70986
_cell_length_b     12.10367
_cell_length_c     11.37532
_cell_angle_alpha  135.54849
_cell_angle_beta   90.00000
_cell_angle_gamma  106.09212
_cell_volume       594.13183
_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 0.77263 0.00000 0.75000 1.00000
  Nd2 Nd 0.22737 1.00000 0.25000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.38599 0.52273 0.37727 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.61401 0.47727 0.62273 1.00000
  Sm5 Sm 0.13674 0.52273 0.87727 1.00000
  Sm6 Sm 0.86326 0.47727 0.12273 1.00000
  Ho1 Ho 0.32116 0.00000 0.75000 1.00000
  Ho2 Ho 0.70192 0.64814 0.02235 1.00000
  Ho3 Ho 0.60505 0.21537 0.16936 1.00000
  Ho4 Ho 0.29808 0.35186 0.97765 1.00000
  Ho5 Ho 0.38968 0.78463 0.33064 1.00000
  Ho6 Ho 0.67884 1.00000 0.25000 1.00000
  Ho7 Ho 0.94621 0.64814 0.52235 1.00000
  Ho8 Ho 0.05379 0.35186 0.47765 1.00000
  Ho9 Ho 0.61032 0.21537 0.66936 1.00000
  Ho10 Ho 0.39495 0.78463 0.83064 1.00000
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