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HoEr2(AgSe2)3

Alexandria ALEX

Alex-ID: agm017163100 · Space group: C2/m (#12)

Basic Information

Formula
HoEr2(AgSe2)3
Alex-ID
agm017163100
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.81
ų
Cell a
8.2802
Å
Cell b
8.2802
Å
Cell c
10.0301
Å
α angle
73.51
°
β angle
106.49
°
γ angle
150.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2(AgSe2)3
Ho
1.00 · 8.3%
Er
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.1695
eV/atom
Corrected total energy
-57.2355
eV
Raw total energy
-57.2355
eV

Electronic Structure

Indirect band gap
1.5763
eV
Direct band gap
1.5763
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ErAgSe2 HoAgSe2

Computed at

2024-10-28 16:37:46

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: agm017163100).

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 agm017163100
data_agm017163100
_cell_length_a     8.28022
_cell_length_b     8.28022
_cell_length_c     10.03011
_cell_angle_alpha  73.51107
_cell_angle_beta   106.48893
_cell_angle_gamma  150.89280
_cell_volume       319.81459
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83429 0.16571 0.19184 1.00000
  Er2 Er 0.16571 0.83429 0.80816 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.85433 0.14567 0.79937 1.00000
  Ag3 Ag 0.14567 0.85433 0.20063 1.00000
  Se1 Se 0.31489 0.68511 0.36640 1.00000
  Se2 Se 0.65813 0.34187 0.01311 1.00000
  Se3 Se 0.68511 0.31489 0.63360 1.00000
  Se4 Se 0.98428 0.01572 0.68786 1.00000
  Se5 Se 0.01572 0.98428 0.31214 1.00000
  Se6 Se 0.34187 0.65813 0.98689 1.00000
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