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SmThFeN3

Alexandria ALEX

Alex-ID: agm020902429 · Space group: C2/m (#12)

Basic Information

Formula
SmThFeN3
Alex-ID
agm020902429
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.62
ų
Cell a
6.8241
Å
Cell b
6.8241
Å
Cell c
7.0000
Å
α angle
74.94
°
β angle
74.94
°
γ angle
32.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmThFeN3
Sm
2.00 · 16.7%
Th
2.00 · 16.7%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3832
eV/atom
Corrected total energy
-105.5310
eV
Raw total energy
-105.5310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.2493
Total magnetisation
4.4368
μB

Additional Information

Prototype ID

ABCD3_369_spg12

Decomposition

SmThFeN3

Computed at

2024-10-23 23:19:55.071327

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: agm020902429).

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 agm020902429
data_agm020902429
_cell_length_a     6.82406
_cell_length_b     6.82406
_cell_length_c     7.00001
_cell_angle_alpha  74.93957
_cell_angle_beta   74.93957
_cell_angle_gamma  32.28443
_cell_volume       167.61977
_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 0.64357 0.64357 0.42972 1.00000
  Sm2 Sm 0.35643 0.35643 0.57028 1.00000
  Th1 Th 0.35436 0.35436 0.07635 1.00000
  Th2 Th 0.64564 0.64564 0.92365 1.00000
  Fe1 Fe 0.99955 0.99955 0.74438 1.00000
  Fe2 Fe 0.00045 0.00045 0.25562 1.00000
  N1 N 0.15953 0.15953 0.67755 1.00000
  N2 N 0.16337 0.16337 0.16314 1.00000
  N3 N 0.49777 0.49777 0.75068 1.00000
  N4 N 0.83663 0.83663 0.83686 1.00000
  N5 N 0.50223 0.50223 0.24932 1.00000
  N6 N 0.84047 0.84047 0.32245 1.00000
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