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NdSm3Hf4N8

Alexandria ALEX

Alex-ID: agm050765266 · Space group: R-3m (#166)

Basic Information

Formula
NdSm3Hf4N8
Alex-ID
agm050765266
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.36
ų
Cell a
6.8664
Å
Cell b
6.8664
Å
Cell c
6.8664
Å
α angle
58.18
°
β angle
58.18
°
γ angle
58.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3Hf4N8
Nd
1.00 · 6.3%
Sm
3.00 · 18.8%
Hf
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.8469
eV/atom
Corrected total energy
-151.9267
eV
Raw total energy
-151.9267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdHfN2 SmHfN2

Computed at

2024-12-31 13:25:10

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: agm050765266).

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 agm050765266
data_agm050765266
_cell_length_a     6.86645
_cell_length_b     6.86645
_cell_length_c     6.86645
_cell_angle_alpha  58.17806
_cell_angle_beta   58.17806
_cell_angle_gamma  58.17806
_cell_volume       219.36081
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26398 0.26398 0.76121 1.00000
  N2 N 0.76121 0.26398 0.26398 1.00000
  N3 N 0.23758 0.23758 0.23758 1.00000
  N4 N 0.26398 0.76121 0.26398 1.00000
  N5 N 0.73602 0.23879 0.73602 1.00000
  N6 N 0.76242 0.76242 0.76242 1.00000
  N7 N 0.23879 0.73602 0.73602 1.00000
  N8 N 0.73602 0.73602 0.23879 1.00000
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