Navigation

HEAS Data Platform · Materials Science Database

Ca2Dy(HoSe3)2

Alexandria ALEX

Alex-ID: agm033297418 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Dy(HoSe3)2
Alex-ID
agm033297418
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.43
ų
Cell a
7.0836
Å
Cell b
7.0836
Å
Cell c
7.2381
Å
α angle
80.65
°
β angle
99.35
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy(HoSe3)2
Ca
2.00 · 18.2%
Dy
1.00 · 9.1%
Ho
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.9247
eV/atom
Corrected total energy
-59.8802
eV
Raw total energy
-59.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1027_spg2

Decomposition

Dy3Se4 Ho3Se4 CaSe

Computed at

2025-02-06 22:20:59

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: agm033297418).

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 agm033297418
data_agm033297418
_cell_length_a     7.08358
_cell_length_b     7.08358
_cell_length_c     7.23806
_cell_angle_alpha  80.65399
_cell_angle_beta   99.34601
_cell_angle_gamma  59.98709
_cell_volume       297.43026
_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 0.83313 0.83313 0.50000 1.00000
  Ca2 Ca 0.16687 0.16687 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33460 0.33460 0.00000 1.00000
  Ho2 Ho 0.66540 0.66540 0.00000 1.00000
  Se1 Se 0.25335 0.74665 0.75842 1.00000
  Se2 Se 0.58622 0.07811 0.76029 1.00000
  Se3 Se 0.74665 0.25335 0.24158 1.00000
  Se4 Se 0.92189 0.41378 0.76029 1.00000
  Se5 Se 0.41378 0.92189 0.23971 1.00000
  Se6 Se 0.07811 0.58622 0.23971 1.00000
Get direct link