Navigation

HEAS Data Platform · Materials Science Database

Nd4Sm4Ho3

Alexandria ALEX

Alex-ID: agm003380038 · Space group: Immm (#71)

Basic Information

Formula
Nd4Sm4Ho3
Alex-ID
agm003380038
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.04
ų
Cell a
3.5652
Å
Cell b
5.7114
Å
Cell c
18.3824
Å
α angle
81.13
°
β angle
84.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm4Ho3
Nd
4.00 · 36.4%
Sm
4.00 · 36.4%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
0.0581
eV/atom
Corrected total energy
-51.0797
eV
Raw total energy
-51.0797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Nd3Sm5 Nd3SmHo4 NdSm3Ho4

Computed at

2022-02-09 05:02:25.585218

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: agm003380038).

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 agm003380038
data_agm003380038
_cell_length_a     3.56518
_cell_length_b     5.71142
_cell_length_c     18.38243
_cell_angle_alpha  81.12651
_cell_angle_beta   84.42499
_cell_angle_gamma  90.00119
_cell_volume       368.03561
_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 0.54619 0.54762 0.90796 1.00000
  Nd2 Nd 0.45381 0.45238 0.09209 1.00000
  Nd3 Nd 0.31989 0.81981 0.35969 1.00000
  Nd4 Nd 0.68015 0.18023 0.64028 1.00000
  Sm1 Sm 0.59065 0.09178 0.81908 1.00000
  Sm2 Sm 0.26739 0.26714 0.46553 1.00000
  Sm3 Sm 0.73265 0.73290 0.53445 1.00000
  Sm4 Sm 0.40938 0.90825 0.18091 1.00000
  Ho1 Ho 0.13645 0.63666 0.72771 1.00000
  Ho2 Ho 0.86357 0.36336 0.27230 1.00000
  Ho3 Ho 0.00001 0.00001 0.00001 1.00000
Get direct link