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SmHo3Er2N6

Alexandria ALEX

Alex-ID: agm033459263 · Space group: C2/m (#12)

Basic Information

Formula
SmHo3Er2N6
Alex-ID
agm033459263
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.90
ų
Cell a
7.7522
Å
Cell b
7.7522
Å
Cell c
6.9375
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3Er2N6
Sm
1.00 · 8.3%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.8883
eV/atom
Corrected total energy
-97.9591
eV
Raw total energy
-97.9591
eV

Electronic Structure

Indirect band gap
0.0436
eV
Direct band gap
0.3023
eV
DOS at Fermi level
0.6870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

HoEr4N5 Ho4ErN5 SmN

Computed at

2024-08-25 00:05:38.216307

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: agm033459263).

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 agm033459263
data_agm033459263
_cell_length_a     7.75217
_cell_length_b     7.75217
_cell_length_c     6.93746
_cell_angle_alpha  77.08410
_cell_angle_beta   77.08410
_cell_angle_gamma  25.84340
_cell_volume       176.89520
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16789 0.16789 0.16790 1.00000
  Ho3 Ho 0.83211 0.83211 0.83210 1.00000
  Er1 Er 0.16775 0.16775 0.66450 1.00000
  Er2 Er 0.83225 0.83225 0.33550 1.00000
  N1 N 0.66951 0.66951 0.91355 1.00000
  N2 N 0.33220 0.33220 0.58295 1.00000
  N3 N 0.33049 0.33049 0.08645 1.00000
  N4 N 0.99939 0.99939 0.25693 1.00000
  N5 N 0.00061 0.00061 0.74307 1.00000
  N6 N 0.66780 0.66780 0.41705 1.00000
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