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TbAgSe2

Alexandria ALEX

Alex-ID: agm002239261 · Space group: P-42_1m (#113)

Basic Information

Formula
TbAgSe2
Alex-ID
agm002239261
Elements
3
Sites
8
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
200.49
ų
Cell a
4.3457
Å
Cell b
6.7922
Å
Cell c
6.7922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAgSe2
Tb
2.00 · 25.0%
Se
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2206
eV/atom
Corrected total energy
-38.6946
eV
Raw total energy
-38.6946
eV

Electronic Structure

Indirect band gap
1.0073
eV
Direct band gap
1.0073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_91_spg113

Decomposition

TbAgSe2

Computed at

2018-07-05 06:23:04

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: agm002239261).

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 agm002239261
data_agm002239261
_cell_length_a     4.34574
_cell_length_b     6.79220
_cell_length_c     6.79220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.48620
_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 0.79603 0.00000 0.50000 1.00000
  Tb2 Tb 0.20397 0.50000 0.00000 1.00000
  Se1 Se 0.28193 0.79804 0.29804 1.00000
  Se2 Se 0.71807 0.29804 0.20196 1.00000
  Se3 Se 0.71807 0.70196 0.79804 1.00000
  Se4 Se 0.28193 0.20196 0.70196 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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