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Ca(DyAu2)2

Alexandria ALEX

Alex-ID: agm013554306 · Space group: Immm (#71)

Basic Information

Formula
Ca(DyAu2)2
Alex-ID
agm013554306
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.75
ų
Cell a
10.2406
Å
Cell b
10.2406
Å
Cell c
10.2406
Å
α angle
158.62
°
β angle
154.28
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(DyAu2)2
Ca
1.00 · 14.3%
Dy
2.00 · 28.6%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.8171
eV/atom
Corrected total energy
-30.0387
eV
Raw total energy
-30.0387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
4.8416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5260_spg2

Decomposition

DyAu2 DyAu CaAu

Computed at

2025-06-07 21:51:23

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: agm013554306).

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 agm013554306
data_agm013554306
_cell_length_a     10.24056
_cell_length_b     10.24056
_cell_length_c     10.24056
_cell_angle_alpha  158.62185
_cell_angle_beta   154.27678
_cell_angle_gamma  33.68533
_cell_volume       169.74785
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.81401 0.31401 0.50000 1.00000
  Dy2 Dy 0.18599 0.68599 0.50000 1.00000
  Au1 Au 0.66073 0.16073 0.50000 1.00000
  Au2 Au 0.33927 0.83927 0.50000 1.00000
  Au3 Au 0.06942 0.06942 0.00000 1.00000
  Au4 Au 0.93058 0.93058 0.00000 1.00000
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