Navigation

HEAS Data Platform · Materials Science Database

Nd2Sm2Ho3

Alexandria ALEX

Alex-ID: agm009450104 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2Ho3
Alex-ID
agm009450104
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.38
ų
Cell a
8.0537
Å
Cell b
8.0537
Å
Cell c
8.8080
Å
α angle
68.60
°
β angle
111.40
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Ho3
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Ho
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-32.5795
eV
Raw total energy
-32.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6052
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C3_99_spg12

Decomposition

Nd3Sm5 Nd3SmHo4 NdSm3Ho4

Computed at

2025-05-06 16:44:48

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: agm009450104).

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 agm009450104
data_agm009450104
_cell_length_a     8.05368
_cell_length_b     8.05368
_cell_length_c     8.80804
_cell_angle_alpha  68.59778
_cell_angle_beta   111.40222
_cell_angle_gamma  154.22339
_cell_volume       230.37581
_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 0.85771 0.14229 0.57370 1.00000
  Nd2 Nd 0.14229 0.85771 0.42630 1.00000
  Sm1 Sm 0.57349 0.42651 0.71895 1.00000
  Sm2 Sm 0.42651 0.57349 0.28105 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.71308 0.28692 0.13878 1.00000
  Ho3 Ho 0.28692 0.71308 0.86122 1.00000
Get direct link