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Sm3Ho2N4

Alexandria ALEX

Alex-ID: agm005694766 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm3Ho2N4
Alex-ID
agm005694766
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
158.92
ų
Cell a
3.5285
Å
Cell b
3.5285
Å
Cell c
14.7376
Å
α angle
90.07
°
β angle
89.93
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho2N4
Sm
3.00 · 33.3%
Ho
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.5632
eV/atom
Corrected total energy
-69.2062
eV
Raw total energy
-69.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.7377
Total magnetisation
0.1823
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sm6N5 Sm HoN

Computed at

2023-06-27 19:26:56.907050

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: agm005694766).

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 agm005694766
data_agm005694766
_cell_length_a     3.52850
_cell_length_b     3.52850
_cell_length_c     14.73758
_cell_angle_alpha  90.06775
_cell_angle_beta   89.93223
_cell_angle_gamma  119.99251
_cell_volume       158.91709
_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 0.66559 0.33441 0.38106 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.33441 0.66559 0.61894 1.00000
  Ho1 Ho 0.66722 0.33278 0.81004 1.00000
  Ho2 Ho 0.33278 0.66722 0.18996 1.00000
  N1 N 0.33363 0.66638 0.89638 1.00000
  N2 N 0.99912 0.00088 0.29460 1.00000
  N3 N 0.00088 0.99912 0.70540 1.00000
  N4 N 0.66637 0.33362 0.10362 1.00000
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