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NdSm2Ho3

Alexandria ALEX

Alex-ID: agm017263607 · Space group: P-31m (#162)

Basic Information

Formula
NdSm2Ho3
Alex-ID
agm017263607
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
389.11
ų
Cell a
6.2319
Å
Cell b
6.2319
Å
Cell c
11.5693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2Ho3
Nd
2.00 · 16.7%
Sm
4.00 · 33.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-55.9068
eV
Raw total energy
-55.9068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
14.4497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_703_spg12

Decomposition

Nd3SmHo4 NdSm3Ho4

Computed at

2025-01-15 03:53:25

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: agm017263607).

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 agm017263607
data_agm017263607
_cell_length_a     6.23188
_cell_length_b     6.23188
_cell_length_c     11.56926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       389.11166
_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 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.66667 0.33333 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33305 0.00000 0.25081 1.00000
  Ho2 Ho 0.33305 0.33305 0.74919 1.00000
  Ho3 Ho 0.66695 0.00000 0.74919 1.00000
  Ho4 Ho 0.00000 0.33305 0.25081 1.00000
  Ho5 Ho 0.66695 0.66695 0.25081 1.00000
  Ho6 Ho 0.00000 0.66695 0.74919 1.00000
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