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Sm2HoN3

Alexandria ALEX

Alex-ID: agm019060122 · Space group: C2/c (#15)

Basic Information

Formula
Sm2HoN3
Alex-ID
agm019060122
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.82
ų
Cell a
6.1393
Å
Cell b
6.1393
Å
Cell c
6.1337
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HoN3
Sm
4.00 · 33.3%
Ho
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.7412
eV/atom
Corrected total energy
-96.6608
eV
Raw total energy
-96.6608
eV

Electronic Structure

Indirect band gap
0.2652
eV
Direct band gap
0.5765
eV
DOS at Fermi level
0.1378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

HoN SmN

Computed at

2025-04-15 07:29:58

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: agm019060122).

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 agm019060122
data_agm019060122
_cell_length_a     6.13931
_cell_length_b     6.13931
_cell_length_c     6.13367
_cell_angle_alpha  80.42719
_cell_angle_beta   99.57281
_cell_angle_gamma  60.00195
_cell_volume       188.81774
_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 0.91637 0.91637 0.75000 1.00000
  Sm2 Sm 0.25068 0.25068 0.75000 1.00000
  Sm3 Sm 0.08363 0.08363 0.25000 1.00000
  Sm4 Sm 0.74932 0.74932 0.25000 1.00000
  Ho1 Ho 0.58196 0.58196 0.75000 1.00000
  Ho2 Ho 0.41804 0.41804 0.25000 1.00000
  N1 N 0.66121 0.17748 0.99960 1.00000
  N2 N 0.82252 0.33879 0.49960 1.00000
  N3 N 0.00000 0.50000 0.00000 1.00000
  N4 N 0.33879 0.82252 0.00040 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.17748 0.66121 0.50040 1.00000
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