Navigation

HEAS Data Platform · Materials Science Database

HoSc2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635884 · Space group: C2/m (#12)

Basic Information

Formula
HoSc2(AgSe2)3
Alex-ID
agm004635884
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.63
ų
Cell a
6.9692
Å
Cell b
6.9692
Å
Cell c
6.9485
Å
α angle
99.53
°
β angle
99.53
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc2(AgSe2)3
Ho
1.00 · 8.3%
Sc
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.0771
eV/atom
Corrected total energy
-59.6638
eV
Raw total energy
-59.6638
eV

Electronic Structure

Indirect band gap
1.1696
eV
Direct band gap
1.3339
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sc2Se3 Ag2Se HoAgSe2

Computed at

2022-06-29 01:06:20.175536

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: agm004635884).

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 agm004635884
data_agm004635884
_cell_length_a     6.96916
_cell_length_b     6.96916
_cell_length_c     6.94852
_cell_angle_alpha  99.52595
_cell_angle_beta   99.52595
_cell_angle_gamma  120.04948
_cell_volume       275.63305
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33193 0.66807 0.00000 1.00000
  Sc2 Sc 0.66807 0.33193 0.00000 1.00000
  Ag1 Ag 0.16042 0.83958 0.50000 1.00000
  Ag2 Ag 0.83958 0.16042 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.92226 0.57678 0.76506 1.00000
  Se2 Se 0.73180 0.73180 0.23507 1.00000
  Se3 Se 0.07774 0.42322 0.23494 1.00000
  Se4 Se 0.57678 0.92226 0.76506 1.00000
  Se5 Se 0.26820 0.26820 0.76493 1.00000
  Se6 Se 0.42322 0.07774 0.23494 1.00000
Get direct link