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CaAc3Dy

Alexandria ALEX

Alex-ID: agm005757614 · Space group: C2/m (#12)

Basic Information

Formula
CaAc3Dy
Alex-ID
agm005757614
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.08
ų
Cell a
3.8918
Å
Cell b
10.9489
Å
Cell c
10.3272
Å
α angle
105.42
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc3Dy
Ca
2.00 · 20.0%
Ac
6.00 · 60.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-37.3723
eV
Raw total energy
-37.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
16.8262
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_5522_spg12

Decomposition

Ca Ac Dy

Computed at

2023-07-07 13:27:48.930472

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: agm005757614).

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 agm005757614
data_agm005757614
_cell_length_a     3.89182
_cell_length_b     10.94886
_cell_length_c     10.32725
_cell_angle_alpha  105.41607
_cell_angle_beta   100.83656
_cell_angle_gamma  89.99976
_cell_volume       416.07587
_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 0.81795 0.06406 0.89369 1.00000
  Ca2 Ca 0.01251 0.16058 0.28166 1.00000
  Ac1 Ac 0.61362 0.95409 0.48265 1.00000
  Ac2 Ac 0.21687 0.27053 0.69268 1.00000
  Ac3 Ac 0.41505 0.38470 0.08700 1.00000
  Ac4 Ac 0.21760 0.75748 0.69199 1.00000
  Ac5 Ac 0.41547 0.83992 0.08835 1.00000
  Ac6 Ac 0.61291 0.46718 0.48338 1.00000
  Dy1 Dy 0.01655 0.66343 0.29020 1.00000
  Dy2 Dy 0.81396 0.56117 0.88513 1.00000
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