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TbSeN

Alexandria ALEX

Alex-ID: agm005693909 · Space group: P2_1/c (#14)

Basic Information

Formula
TbSeN
Alex-ID
agm005693909
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
276.78
ų
Cell a
4.0371
Å
Cell b
8.2236
Å
Cell c
8.5805
Å
α angle
76.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSeN
Tb
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-1.3114
eV/atom
Corrected total energy
-80.0384
eV
Raw total energy
-80.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
4.4910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8936_spg14

Decomposition

Tb4Se3N2 TbN6 Tb2Se3

Computed at

2023-06-18 02:58:42.337282

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: agm005693909).

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 agm005693909
data_agm005693909
_cell_length_a     4.03709
_cell_length_b     8.22364
_cell_length_c     8.58046
_cell_angle_alpha  76.31752
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00002
_cell_volume       276.78317
_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 0.75575 0.41669 0.33360 1.00000
  Tb2 Tb 0.25575 0.08331 0.66640 1.00000
  Tb3 Tb 0.24425 0.58331 0.66640 1.00000
  Tb4 Tb 0.74425 0.91669 0.33360 1.00000
  Se1 Se 0.74950 0.32923 0.68288 1.00000
  Se2 Se 0.24950 0.17077 0.31712 1.00000
  Se3 Se 0.25050 0.67077 0.31712 1.00000
  Se4 Se 0.75050 0.82923 0.68288 1.00000
  N1 N 0.42965 0.01493 0.93975 1.00000
  N2 N 0.92965 0.48507 0.06025 1.00000
  N3 N 0.57035 0.98507 0.06025 1.00000
  N4 N 0.07035 0.51493 0.93975 1.00000
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