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Tb4SmN5

Alexandria ALEX

Alex-ID: agm060780979 · Space group: Immm (#71)

Basic Information

Formula
Tb4SmN5
Alex-ID
agm060780979
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.73
ų
Cell a
9.3045
Å
Cell b
9.3045
Å
Cell c
9.3045
Å
α angle
158.22
°
β angle
148.99
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmN5
Tb
4.00 · 40.0%
Sm
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.8086
eV/atom
Corrected total energy
-81.1008
eV
Raw total energy
-81.1008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2283
eV
DOS at Fermi level
0.2380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

SmN TbN

Computed at

2024-07-22 03:42:07.872031

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: agm060780979).

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 agm060780979
data_agm060780979
_cell_length_a     9.30448
_cell_length_b     9.30448
_cell_length_c     9.30448
_cell_angle_alpha  158.22318
_cell_angle_beta   148.99188
_cell_angle_gamma  38.21173
_cell_volume       153.73201
_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
  Tb1 Tb 0.60095 0.10095 0.50000 1.00000
  Tb2 Tb 0.20053 0.70053 0.50000 1.00000
  Tb3 Tb 0.79947 0.29947 0.50000 1.00000
  Tb4 Tb 0.39905 0.89905 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  N1 N 0.89751 0.89751 0.00000 1.00000
  N2 N 0.69958 0.69958 0.00000 1.00000
  N3 N 0.30042 0.30042 0.00000 1.00000
  N4 N 0.50000 0.50000 0.00000 1.00000
  N5 N 0.10249 0.10249 0.00000 1.00000
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