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Sm2Tm3N4

Alexandria ALEX

Alex-ID: agm005690520 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tm3N4
Alex-ID
agm005690520
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.45
ų
Cell a
3.4614
Å
Cell b
6.0220
Å
Cell c
7.9009
Å
α angle
74.93
°
β angle
77.35
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm3N4
Sm
2.00 · 22.2%
Tm
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.6470
eV/atom
Corrected total energy
-69.4948
eV
Raw total energy
-69.4948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Sm6N5 Sm TmN

Computed at

2023-06-27 19:18:35.259904

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: agm005690520).

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 agm005690520
data_agm005690520
_cell_length_a     3.46136
_cell_length_b     6.02200
_cell_length_c     7.90093
_cell_angle_alpha  74.92718
_cell_angle_beta   77.34691
_cell_angle_gamma  73.29807
_cell_volume       150.44911
_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 0.60299 0.18203 0.61199 1.00000
  Sm2 Sm 0.39701 0.81797 0.38801 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.20887 0.39903 0.18324 1.00000
  Tm3 Tm 0.79113 0.60097 0.81676 1.00000
  N1 N 0.80174 0.10599 0.29054 1.00000
  N2 N 0.19826 0.89401 0.70946 1.00000
  N3 N 0.39470 0.30250 0.90810 1.00000
  N4 N 0.60530 0.69750 0.09190 1.00000
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