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Ho2Tm(AgSe2)3

Alexandria ALEX

Alex-ID: agm022155331 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm(AgSe2)3
Alex-ID
agm022155331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.41
ų
Cell a
8.3832
Å
Cell b
8.3832
Å
Cell c
9.9127
Å
α angle
73.88
°
β angle
106.12
°
γ angle
151.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm(AgSe2)3
Ho
2.00 · 16.7%
Tm
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.1713
eV/atom
Corrected total energy
-57.1820
eV
Raw total energy
-57.1820
eV

Electronic Structure

Indirect band gap
1.6610
eV
Direct band gap
1.8146
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmAgSe2 HoAgSe2

Computed at

2024-10-28 16:15:48

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: agm022155331).

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 agm022155331
data_agm022155331
_cell_length_a     8.38318
_cell_length_b     8.38318
_cell_length_c     9.91273
_cell_angle_alpha  73.88207
_cell_angle_beta   106.11793
_cell_angle_gamma  151.21205
_cell_volume       321.40816
_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 0.83834 0.16166 0.66266 1.00000
  Ho2 Ho 0.16166 0.83834 0.33734 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.82076 0.17924 0.04835 1.00000
  Ag3 Ag 0.17924 0.82076 0.95165 1.00000
  Se1 Se 0.31774 0.68226 0.85491 1.00000
  Se2 Se 0.65831 0.34169 0.52916 1.00000
  Se3 Se 0.68226 0.31774 0.14509 1.00000
  Se4 Se 0.98588 0.01412 0.19160 1.00000
  Se5 Se 0.01412 0.98588 0.80840 1.00000
  Se6 Se 0.34169 0.65831 0.47084 1.00000
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