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Ca(DyHo3)2

Alexandria ALEX

Alex-ID: agm005691369 · Space group: C2/c (#15)

Basic Information

Formula
Ca(DyHo3)2
Alex-ID
agm005691369
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
590.96
ų
Cell a
8.5208
Å
Cell b
8.5208
Å
Cell c
10.7267
Å
α angle
63.03
°
β angle
63.03
°
γ angle
63.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(DyHo3)2
Ca
2.00 · 11.1%
Dy
4.00 · 22.2%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
0.1689
eV/atom
Corrected total energy
-74.3208
eV
Raw total energy
-74.3208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
27.8193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1579_spg15

Decomposition

Dy5Ho Dy2Ho7 Ca

Computed at

2023-07-14 10:49:48.576723

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: agm005691369).

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 agm005691369
data_agm005691369
_cell_length_a     8.52084
_cell_length_b     8.52084
_cell_length_c     10.72674
_cell_angle_alpha  63.03208
_cell_angle_beta   63.03208
_cell_angle_gamma  63.85573
_cell_volume       590.95827
_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 0.84777 0.15223 0.75000 1.00000
  Ca2 Ca 0.15223 0.84777 0.25000 1.00000
  Dy1 Dy 0.55730 0.59545 0.81964 1.00000
  Dy2 Dy 0.40455 0.44270 0.68036 1.00000
  Dy3 Dy 0.44270 0.40455 0.18036 1.00000
  Dy4 Dy 0.59545 0.55730 0.31964 1.00000
  Ho1 Ho 0.62088 0.79612 0.97839 1.00000
  Ho2 Ho 0.20388 0.37912 0.52161 1.00000
  Ho3 Ho 0.37912 0.20388 0.02161 1.00000
  Ho4 Ho 0.79612 0.62088 0.47839 1.00000
  Ho5 Ho 0.34708 0.92180 0.49381 1.00000
  Ho6 Ho 0.07820 0.65292 0.00619 1.00000
  Ho7 Ho 0.65292 0.07820 0.50619 1.00000
  Ho8 Ho 0.92180 0.34708 0.99381 1.00000
  Ho9 Ho 0.97184 0.72153 0.67709 1.00000
  Ho10 Ho 0.27847 0.02816 0.82291 1.00000
  Ho11 Ho 0.02816 0.27847 0.32291 1.00000
  Ho12 Ho 0.72153 0.97184 0.17709 1.00000
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