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Nd3Sm5Ho4

Alexandria ALEX

Alex-ID: agm011908713 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Sm5Ho4
Alex-ID
agm011908713
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
398.91
ų
Cell a
6.2926
Å
Cell b
7.2722
Å
Cell c
9.6724
Å
α angle
112.05
°
β angle
102.51
°
γ angle
89.96
°

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
0.0095
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-56.1705
eV
Raw total energy
-56.1705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
15.2993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_159_spg2

Decomposition

Nd3Sm5 Nd3SmHo4 NdSm3Ho4

Computed at

2025-03-12 01:44:34

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: agm011908713).

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 agm011908713
data_agm011908713
_cell_length_a     6.29263
_cell_length_b     7.27222
_cell_length_c     9.67237
_cell_angle_alpha  112.05083
_cell_angle_beta   102.50983
_cell_angle_gamma  89.96486
_cell_volume       398.90824
_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 0.27777 0.66863 0.83548 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.72223 0.33137 0.16452 1.00000
  Sm1 Sm 0.77848 0.41660 0.83414 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.99881 0.75295 0.50179 1.00000
  Sm4 Sm 0.00119 0.24705 0.49821 1.00000
  Sm5 Sm 0.22152 0.58340 0.16586 1.00000
  Ho1 Ho 0.72238 0.83532 0.16599 1.00000
  Ho2 Ho 0.77908 0.91729 0.83479 1.00000
  Ho3 Ho 0.22092 0.08271 0.16521 1.00000
  Ho4 Ho 0.27762 0.16468 0.83401 1.00000
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