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Ca2Dy2HoSe6

Alexandria ALEX

Alex-ID: agm031874170 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Dy2HoSe6
Alex-ID
agm031874170
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.37
ų
Cell a
7.0887
Å
Cell b
7.0887
Å
Cell c
7.2444
Å
α angle
80.62
°
β angle
99.38
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy2HoSe6
Ca
2.00 · 18.2%
Dy
2.00 · 18.2%
Ho
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.9263
eV/atom
Corrected total energy
-59.9225
eV
Raw total energy
-59.9225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

Dy3Se4 Ho3Se4 CaSe

Computed at

2025-02-23 08:09:37

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: agm031874170).

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 agm031874170
data_agm031874170
_cell_length_a     7.08872
_cell_length_b     7.08872
_cell_length_c     7.24437
_cell_angle_alpha  80.61691
_cell_angle_beta   99.38309
_cell_angle_gamma  60.09609
_cell_volume       298.36801
_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
  Ca1 Ca 0.83254 0.83254 0.00000 1.00000
  Ca2 Ca 0.16746 0.16746 0.00000 1.00000
  Dy1 Dy 0.33468 0.33468 0.50000 1.00000
  Dy2 Dy 0.66532 0.66532 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25034 0.74966 0.25839 1.00000
  Se2 Se 0.58779 0.07855 0.25981 1.00000
  Se3 Se 0.74966 0.25034 0.74161 1.00000
  Se4 Se 0.92145 0.41221 0.25981 1.00000
  Se5 Se 0.41221 0.92145 0.74019 1.00000
  Se6 Se 0.07855 0.58779 0.74019 1.00000
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