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NdSm(HoCd2)2

Alexandria ALEX

Alex-ID: agm048389072 · Space group: R-3m (#166)

Basic Information

Formula
NdSm(HoCd2)2
Alex-ID
agm048389072
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.90
ų
Cell a
9.2557
Å
Cell b
9.2557
Å
Cell c
9.2557
Å
α angle
33.65
°
β angle
33.65
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(HoCd2)2
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Ho
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3017
eV/atom
Corrected total energy
-24.7611
eV
Raw total energy
-24.7611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
10.8841
Total magnetisation
1.1250
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

NdSmCd2 HoCd

Computed at

2025-01-14 09:44:28

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: agm048389072).

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 agm048389072
data_agm048389072
_cell_length_a     9.25571
_cell_length_b     9.25571
_cell_length_c     9.25571
_cell_angle_alpha  33.65081
_cell_angle_beta   33.65081
_cell_angle_gamma  33.65081
_cell_volume       216.90141
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.24975 0.24975 0.24975 1.00000
  Ho2 Ho 0.75025 0.75025 0.75025 1.00000
  Cd1 Cd 0.62425 0.62425 0.62425 1.00000
  Cd2 Cd 0.12560 0.12560 0.12560 1.00000
  Cd3 Cd 0.87440 0.87440 0.87440 1.00000
  Cd4 Cd 0.37575 0.37575 0.37575 1.00000
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