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Nd5SmHo5

Alexandria ALEX

Alex-ID: agm003674488 · Space group: Immm (#71)

Basic Information

Formula
Nd5SmHo5
Alex-ID
agm003674488
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.75
ų
Cell a
6.0033
Å
Cell b
9.9592
Å
Cell c
7.0490
Å
α angle
110.50
°
β angle
90.00
°
γ angle
107.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SmHo5
Nd
5.00 · 45.5%
Sm
1.00 · 9.1%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
0.2582
eV/atom
Corrected total energy
-48.6380
eV
Raw total energy
-48.6380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.2359
Total magnetisation
0.4866
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd3SmHo4 Nd NdHo2

Computed at

2022-04-09 15:25:51.742270

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: agm003674488).

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 agm003674488
data_agm003674488
_cell_length_a     6.00333
_cell_length_b     9.95920
_cell_length_c     7.04903
_cell_angle_alpha  110.50470
_cell_angle_beta   90.00000
_cell_angle_gamma  107.54148
_cell_volume       373.75249
_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 0.82374 0.64748 0.06735 1.00000
  Nd2 Nd 0.82375 0.64750 0.57914 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.17625 0.35250 0.42086 1.00000
  Nd5 Nd 0.17626 0.35252 0.93265 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66946 0.33893 0.17078 1.00000
  Ho2 Ho 0.62270 0.24540 0.62438 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.37730 0.75460 0.37562 1.00000
  Ho5 Ho 0.33054 0.66107 0.82922 1.00000
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