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Ca2Dy12Ho5

Alexandria ALEX

Alex-ID: agm012019536 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Dy12Ho5
Alex-ID
agm012019536
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
609.09
ų
Cell a
7.9573
Å
Cell b
7.9737
Å
Cell c
10.7072
Å
α angle
94.31
°
β angle
107.25
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy12Ho5
Ca
2.00 · 10.5%
Dy
12.00 · 63.2%
Ho
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-81.1322
eV
Raw total energy
-81.1322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_496_spg2

Decomposition

Dy5Ho Dy2Ho7 Ca

Computed at

2024-06-28 21:13:37.637078

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: agm012019536).

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 agm012019536
data_agm012019536
_cell_length_a     7.95732
_cell_length_b     7.97371
_cell_length_c     10.70719
_cell_angle_alpha  94.31387
_cell_angle_beta   107.25438
_cell_angle_gamma  107.37905
_cell_volume       609.08980
_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 0.83668 0.60499 0.02631 1.00000
  Ca2 Ca 0.16332 0.39501 0.97369 1.00000
  Dy1 Dy 0.10759 0.77312 0.81012 1.00000
  Dy2 Dy 0.78237 0.97418 0.86459 1.00000
  Dy3 Dy 0.72830 0.33955 0.70115 1.00000
  Dy4 Dy 0.58360 0.44483 0.24693 1.00000
  Dy5 Dy 0.63064 0.07601 0.39449 1.00000
  Dy6 Dy 0.94646 0.86843 0.34619 1.00000
  Dy7 Dy 0.05354 0.13157 0.65381 1.00000
  Dy8 Dy 0.41640 0.55517 0.75307 1.00000
  Dy9 Dy 0.36936 0.92399 0.60551 1.00000
  Dy10 Dy 0.21763 0.02582 0.13541 1.00000
  Dy11 Dy 0.27170 0.66045 0.29885 1.00000
  Dy12 Dy 0.89241 0.22688 0.18988 1.00000
  Ho1 Ho 0.47483 0.17348 0.91703 1.00000
  Ho2 Ho 0.68539 0.71132 0.55515 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.31461 0.28868 0.44485 1.00000
  Ho5 Ho 0.52517 0.82652 0.08297 1.00000
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