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Ho2ErSe3

Alexandria ALEX

Alex-ID: agm035131663 · Space group: C2/m (#12)

Basic Information

Formula
Ho2ErSe3
Alex-ID
agm035131663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.58
ų
Cell a
9.0669
Å
Cell b
9.0669
Å
Cell c
7.9971
Å
α angle
76.89
°
β angle
103.11
°
γ angle
153.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErSe3
Ho
4.00 · 33.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.7111
eV/atom
Corrected total energy
-68.9169
eV
Raw total energy
-68.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
6.1019
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

HoEr4Se5 Ho4ErSe5

Computed at

2024-12-09 15:40:13

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: agm035131663).

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 agm035131663
data_agm035131663
_cell_length_a     9.06686
_cell_length_b     9.06686
_cell_length_c     7.99705
_cell_angle_alpha  76.89459
_cell_angle_beta   103.10541
_cell_angle_gamma  153.87012
_cell_volume       281.58012
_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 0.00000 1.00000
  Ho2 Ho 0.83434 0.16566 0.66695 1.00000
  Ho3 Ho 0.16566 0.83434 0.33305 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83406 0.16594 0.16754 1.00000
  Er2 Er 0.16594 0.83406 0.83246 1.00000
  Se1 Se 0.33282 0.66718 0.41528 1.00000
  Se2 Se 0.66741 0.33259 0.08232 1.00000
  Se3 Se 0.66718 0.33282 0.58472 1.00000
  Se4 Se 0.00055 0.99945 0.75039 1.00000
  Se5 Se 0.99945 0.00055 0.24961 1.00000
  Se6 Se 0.33259 0.66741 0.91768 1.00000
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