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Sm3ErHf2N6

Alexandria ALEX

Alex-ID: agm045503196 · Space group: C2/m (#12)

Basic Information

Formula
Sm3ErHf2N6
Alex-ID
agm045503196
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.16
ų
Cell a
5.8816
Å
Cell b
5.8816
Å
Cell c
5.9757
Å
α angle
80.57
°
β angle
99.43
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErHf2N6
Sm
3.00 · 25.0%
Er
1.00 · 8.3%
Hf
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.8583
eV/atom
Corrected total energy
-108.6549
eV
Raw total energy
-108.6549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
1.6182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm5HfN6 SmHfN2 SmEr2HfN4

Computed at

2025-01-21 06:34:59

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: agm045503196).

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 agm045503196
data_agm045503196
_cell_length_a     5.88163
_cell_length_b     5.88163
_cell_length_c     5.97567
_cell_angle_alpha  80.57320
_cell_angle_beta   99.42680
_cell_angle_gamma  60.00872
_cell_volume       169.16410
_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
  Sm1 Sm 0.16574 0.16574 0.00000 1.00000
  Sm2 Sm 0.83426 0.83426 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.33355 0.33355 0.50000 1.00000
  Hf2 Hf 0.66645 0.66645 0.50000 1.00000
  N1 N 0.42087 0.92574 0.72218 1.00000
  N2 N 0.27407 0.72593 0.28093 1.00000
  N3 N 0.57913 0.07426 0.27782 1.00000
  N4 N 0.07426 0.57913 0.72218 1.00000
  N5 N 0.72593 0.27407 0.71907 1.00000
  N6 N 0.92574 0.42087 0.27782 1.00000
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