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SmTm4N5

Alexandria ALEX

Alex-ID: agm006107352 · Space group: I4/mmm (#139)

Basic Information

Formula
SmTm4N5
Alex-ID
agm006107352
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.48
ų
Cell a
3.4459
Å
Cell b
3.4459
Å
Cell c
12.4088
Å
α angle
97.98
°
β angle
97.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm4N5
Sm
1.00 · 10.0%
Tm
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.9215
eV/atom
Corrected total energy
-81.5867
eV
Raw total energy
-81.5867
eV

Electronic Structure

Indirect band gap
0.0354
eV
Direct band gap
0.1185
eV
DOS at Fermi level
0.4461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

TmN SmN

Computed at

2023-10-17 17:51:40

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: agm006107352).

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 agm006107352
data_agm006107352
_cell_length_a     3.44590
_cell_length_b     3.44589
_cell_length_c     12.40879
_cell_angle_alpha  97.98124
_cell_angle_beta   97.98124
_cell_angle_gamma  90.00000
_cell_volume       144.47583
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.39720 0.39720 0.79441 1.00000
  Tm2 Tm 0.79913 0.79913 0.59827 1.00000
  Tm3 Tm 0.20087 0.20087 0.40173 1.00000
  Tm4 Tm 0.60280 0.60280 0.20559 1.00000
  N1 N 0.10349 0.10349 0.20698 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.89651 0.89651 0.79302 1.00000
  N4 N 0.29948 0.29948 0.59895 1.00000
  N5 N 0.70052 0.70052 0.40105 1.00000
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