Navigation

HEAS Data Platform · Materials Science Database

HoAgSe2

Alexandria ALEX

Alex-ID: agm005490359 · Space group: Cm (#8)

Basic Information

Formula
HoAgSe2
Alex-ID
agm005490359
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
199.02
ų
Cell a
7.3870
Å
Cell b
7.3870
Å
Cell c
5.7255
Å
α angle
67.52
°
β angle
67.52
°
γ angle
44.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAgSe2
Ho
2.00 · 25.0%
Ag
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.1709
eV/atom
Corrected total energy
-38.1892
eV
Raw total energy
-38.1892
eV

Electronic Structure

Indirect band gap
0.8853
eV
Direct band gap
1.4490
eV
DOS at Fermi level
-0.0446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1063_spg122

Decomposition

HoAgSe2

Computed at

2023-03-19 04:32:20.833171

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: agm005490359).

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 agm005490359
data_agm005490359
_cell_length_a     7.38697
_cell_length_b     7.38697
_cell_length_c     5.72552
_cell_angle_alpha  67.52465
_cell_angle_beta   67.52465
_cell_angle_gamma  44.37981
_cell_volume       199.02143
_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 0.99291 0.99291 0.04909 1.00000
  Ho2 Ho 0.23889 0.23889 0.30623 1.00000
  Ag1 Ag 0.78065 0.78065 0.68634 1.00000
  Ag2 Ag 0.53768 0.53768 0.39402 1.00000
  Se1 Se 0.00779 0.00779 0.52449 1.00000
  Se2 Se 0.46692 0.46692 0.02070 1.00000
  Se3 Se 0.76068 0.76068 0.23151 1.00000
  Se4 Se 0.22117 0.22117 0.81148 1.00000
Get direct link