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Ca4Dy5

Alexandria ALEX

Alex-ID: agm008769853 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Dy5
Alex-ID
agm008769853
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.98
ų
Cell a
8.2999
Å
Cell b
8.2999
Å
Cell c
8.1146
Å
α angle
73.26
°
β angle
73.26
°
γ angle
36.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Dy5
Ca
4.00 · 44.4%
Dy
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.1047
eV/atom
Corrected total energy
-30.0850
eV
Raw total energy
-30.0850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0190
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_3_spg12

Decomposition

Dy Ca

Computed at

2024-06-24 11:41:53.055122

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: agm008769853).

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 agm008769853
data_agm008769853
_cell_length_a     8.29994
_cell_length_b     8.29994
_cell_length_c     8.11464
_cell_angle_alpha  73.26028
_cell_angle_beta   73.26028
_cell_angle_gamma  36.51719
_cell_volume       316.97811
_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 0.33700 0.33700 0.99878 1.00000
  Ca2 Ca 0.66300 0.66300 0.00122 1.00000
  Ca3 Ca 0.22194 0.22194 0.66156 1.00000
  Ca4 Ca 0.77806 0.77806 0.33844 1.00000
  Dy1 Dy 0.45268 0.45268 0.33836 1.00000
  Dy2 Dy 0.54732 0.54732 0.66164 1.00000
  Dy3 Dy 0.09711 0.09711 0.34185 1.00000
  Dy4 Dy 0.90289 0.90289 0.65815 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
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