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CaAc14Dy

Alexandria ALEX

Alex-ID: agm005803828 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaAc14Dy
Alex-ID
agm005803828
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
703.31
ų
Cell a
7.9261
Å
Cell b
7.9261
Å
Cell c
11.1952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc14Dy
Ca
1.00 · 6.3%
Ac
14.00 · 87.5%
Dy
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-63.7793
eV
Raw total energy
-63.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7299
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ca Ac Dy

Computed at

2023-07-18 14:35:30.443287

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: agm005803828).

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 agm005803828
data_agm005803828
_cell_length_a     7.92606
_cell_length_b     7.92606
_cell_length_c     11.19525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97408
_cell_volume       703.31163
_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 0.87501 0.12499 0.00000 1.00000
  Ac1 Ac 0.37466 0.62534 0.50000 1.00000
  Ac2 Ac 0.87497 0.12503 0.50000 1.00000
  Ac3 Ac 0.87430 0.62416 0.00000 1.00000
  Ac4 Ac 0.87550 0.62575 0.50000 1.00000
  Ac5 Ac 0.37584 0.12570 0.00000 1.00000
  Ac6 Ac 0.37425 0.12450 0.50000 1.00000
  Ac7 Ac 0.62162 0.87153 0.75262 1.00000
  Ac8 Ac 0.62162 0.87153 0.24738 1.00000
  Ac9 Ac 0.12847 0.37838 0.75262 1.00000
  Ac10 Ac 0.12847 0.37838 0.24738 1.00000
  Ac11 Ac 0.12835 0.87165 0.75343 1.00000
  Ac12 Ac 0.12835 0.87165 0.24657 1.00000
  Ac13 Ac 0.62158 0.37842 0.75181 1.00000
  Ac14 Ac 0.62158 0.37842 0.24819 1.00000
  Dy1 Dy 0.37541 0.62459 0.00000 1.00000
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