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Tb2Sc2Sb2N

Alexandria ALEX

Alex-ID: agm024892012 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Sc2Sb2N
Alex-ID
agm024892012
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.50
ų
Cell a
4.3956
Å
Cell b
4.3956
Å
Cell c
8.5792
Å
α angle
75.16
°
β angle
104.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc2Sb2N
Tb
2.00 · 28.6%
Sc
2.00 · 28.6%
Sb
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.2888
eV/atom
Corrected total energy
-47.1464
eV
Raw total energy
-47.1464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3385
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sc6N5 TbScSb TbSb

Computed at

2025-05-06 12:09:36

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: agm024892012).

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 agm024892012
data_agm024892012
_cell_length_a     4.39564
_cell_length_b     4.39564
_cell_length_c     8.57923
_cell_angle_alpha  75.15557
_cell_angle_beta   104.84443
_cell_angle_gamma  89.99600
_cell_volume       154.50153
_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 0.16483 0.83517 0.33035 1.00000
  Tb2 Tb 0.83517 0.16483 0.66965 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.36353 0.63647 0.72657 1.00000
  Sb2 Sb 0.63647 0.36353 0.27343 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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