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Tb4Se3N2

Alexandria ALEX

Alex-ID: agm003342004 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Se3N2
Alex-ID
agm003342004
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.59
ų
Cell a
3.5689
Å
Cell b
6.8254
Å
Cell c
8.4095
Å
α angle
101.32
°
β angle
90.00
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Se3N2
Tb
4.00 · 44.4%
Se
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-1.7613
eV/atom
Corrected total energy
-60.7577
eV
Raw total energy
-60.7577
eV

Electronic Structure

Indirect band gap
0.0807
eV
Direct band gap
0.2065
eV
DOS at Fermi level
0.7253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_353_spg12

Decomposition

Tb4Se3N2

Computed at

2022-01-29 23:23:33.406608

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: agm003342004).

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 agm003342004
data_agm003342004
_cell_length_a     3.56891
_cell_length_b     6.82539
_cell_length_c     8.40955
_cell_angle_alpha  101.31968
_cell_angle_beta   90.00000
_cell_angle_gamma  105.15576
_cell_volume       193.59358
_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 0.67389 0.34778 0.10499 1.00000
  Tb2 Tb 0.08799 0.17598 0.69016 1.00000
  Tb3 Tb 0.91201 0.82402 0.30984 1.00000
  Tb4 Tb 0.32611 0.65222 0.89501 1.00000
  Se1 Se 0.39951 0.79903 0.58943 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.60049 0.20097 0.41057 1.00000
  N1 N 0.29883 0.59767 0.16188 1.00000
  N2 N 0.70117 0.40233 0.83812 1.00000
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