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NdSm2HoAg4

Alexandria ALEX

Alex-ID: agm017152305 · Space group: R-3m (#166)

Basic Information

Formula
NdSm2HoAg4
Alex-ID
agm017152305
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.03
ų
Cell a
9.0849
Å
Cell b
9.0849
Å
Cell c
9.0849
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2HoAg4
Nd
1.00 · 12.5%
Sm
2.00 · 25.0%
Ho
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-32.4541
eV
Raw total energy
-32.4541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.2938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

SmAg NdHoAg2

Computed at

2024-11-03 07:26:03.529610

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: agm017152305).

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 agm017152305
data_agm017152305
_cell_length_a     9.08492
_cell_length_b     9.08492
_cell_length_c     9.08492
_cell_angle_alpha  33.46220
_cell_angle_beta   33.46220
_cell_angle_gamma  33.46220
_cell_volume       203.02538
_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 0.75106 0.75106 0.75106 1.00000
  Sm2 Sm 0.24894 0.24894 0.24894 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.12690 0.12690 0.12690 1.00000
  Ag2 Ag 0.37784 0.37784 0.37784 1.00000
  Ag3 Ag 0.87310 0.87310 0.87310 1.00000
  Ag4 Ag 0.62216 0.62216 0.62216 1.00000
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