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Nd3Sm5Ho4

Alexandria ALEX

Alex-ID: agm005697233 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Sm5Ho4
Alex-ID
agm005697233
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
397.69
ų
Cell a
7.2072
Å
Cell b
11.4062
Å
Cell c
13.0022
Å
α angle
151.28
°
β angle
56.33
°
γ angle
129.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm5Ho4
Nd
3.00 · 25.0%
Sm
5.00 · 41.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-56.0279
eV
Raw total energy
-56.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.5822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Nd3Sm5 Nd3SmHo4 NdSm3Ho4

Computed at

2023-06-30 23:30:28.197810

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: agm005697233).

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 agm005697233
data_agm005697233
_cell_length_a     7.20716
_cell_length_b     11.40620
_cell_length_c     13.00217
_cell_angle_alpha  151.27901
_cell_angle_beta   56.32890
_cell_angle_gamma  129.26178
_cell_volume       397.68792
_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 0.58659 0.16899 0.33408 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41341 0.83101 0.66592 1.00000
  Sm1 Sm 0.33457 0.66811 0.83356 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.74828 0.50177 0.00138 1.00000
  Sm4 Sm 0.25172 0.49823 0.99862 1.00000
  Sm5 Sm 0.66543 0.33189 0.16644 1.00000
  Ho1 Ho 0.91760 0.83303 0.66771 1.00000
  Ho2 Ho 0.83492 0.66883 0.83409 1.00000
  Ho3 Ho 0.16508 0.33117 0.16591 1.00000
  Ho4 Ho 0.08240 0.16697 0.33229 1.00000
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