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SmEr4N5

Alexandria ALEX

Alex-ID: agm065799443 · Space group: Immm (#71)

Basic Information

Formula
SmEr4N5
Alex-ID
agm065799443
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.65
ų
Cell a
9.1606
Å
Cell b
9.1606
Å
Cell c
9.1606
Å
α angle
158.24
°
β angle
148.98
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr4N5
Sm
1.00 · 10.0%
Er
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.8956
eV/atom
Corrected total energy
-81.6937
eV
Raw total energy
-81.6937
eV

Electronic Structure

Indirect band gap
0.0545
eV
Direct band gap
0.3194
eV
DOS at Fermi level
0.2114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

ErN SmN

Computed at

2024-11-16 02:19:05.283170

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: agm065799443).

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 agm065799443
data_agm065799443
_cell_length_a     9.16064
_cell_length_b     9.16064
_cell_length_c     9.16064
_cell_angle_alpha  158.24222
_cell_angle_beta   148.97875
_cell_angle_gamma  38.21125
_cell_volume       146.64598
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.10172 0.10172 0.00000 1.00000
  Er2 Er 0.70098 0.70098 0.00000 1.00000
  Er3 Er 0.29902 0.29902 0.00000 1.00000
  Er4 Er 0.89828 0.89828 0.00000 1.00000
  N1 N 0.39564 0.89564 0.50000 1.00000
  N2 N 0.19940 0.69940 0.50000 1.00000
  N3 N 0.80060 0.30060 0.50000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
  N5 N 0.60436 0.10436 0.50000 1.00000
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