Navigation

HEAS Data Platform · Materials Science Database

Tb2Ho(AgSe2)3

Alexandria ALEX

Alex-ID: agm017646962 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho(AgSe2)3
Alex-ID
agm017646962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.58
ų
Cell a
8.3312
Å
Cell b
8.3312
Å
Cell c
9.9092
Å
α angle
74.87
°
β angle
105.13
°
γ angle
150.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho(AgSe2)3
Tb
2.00 · 16.7%
Ho
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-1.1735
eV/atom
Corrected total energy
-57.4229
eV
Raw total energy
-57.4229
eV

Electronic Structure

Indirect band gap
1.6733
eV
Direct band gap
1.6991
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_164_spg12

Decomposition

HoAgSe2 TbAgSe2

Computed at

2024-10-28 16:43:47

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: agm017646962).

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 agm017646962
data_agm017646962
_cell_length_a     8.33119
_cell_length_b     8.33119
_cell_length_c     9.90922
_cell_angle_alpha  74.87122
_cell_angle_beta   105.12878
_cell_angle_gamma  150.75347
_cell_volume       323.57613
_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 0.83587 0.16413 0.19028 1.00000
  Tb2 Tb 0.16413 0.83587 0.80972 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.84725 0.15275 0.79004 1.00000
  Ag3 Ag 0.15275 0.84725 0.20996 1.00000
  Se1 Se 0.31787 0.68213 0.37157 1.00000
  Se2 Se 0.65797 0.34203 0.02056 1.00000
  Se3 Se 0.68213 0.31787 0.62843 1.00000
  Se4 Se 0.98329 0.01671 0.68901 1.00000
  Se5 Se 0.01671 0.98329 0.31099 1.00000
  Se6 Se 0.34203 0.65797 0.97944 1.00000
Get direct link