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Ca(Dy3Ga4)2

Alexandria ALEX

Alex-ID: agm072499962 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Dy3Ga4)2
Alex-ID
agm072499962
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
367.12
ų
Cell a
7.5192
Å
Cell b
7.5192
Å
Cell c
7.5192
Å
α angle
70.76
°
β angle
70.76
°
γ angle
70.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Dy3Ga4)2
Ca
1.00 · 6.7%
Dy
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.4491
eV/atom
Corrected total energy
-60.5957
eV
Raw total energy
-60.5957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

DyGa Dy3Ga5 CaGa

Computed at

2024-10-05 12:24:51.951954

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: agm072499962).

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 agm072499962
data_agm072499962
_cell_length_a     7.51924
_cell_length_b     7.51924
_cell_length_c     7.51924
_cell_angle_alpha  70.75656
_cell_angle_beta   70.75656
_cell_angle_gamma  70.75656
_cell_volume       367.12300
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.16646 0.65264 0.40373 1.00000
  Dy2 Dy 0.40373 0.16646 0.65264 1.00000
  Dy3 Dy 0.65264 0.40373 0.16646 1.00000
  Dy4 Dy 0.83354 0.34736 0.59627 1.00000
  Dy5 Dy 0.59627 0.83354 0.34736 1.00000
  Dy6 Dy 0.34736 0.59627 0.83354 1.00000
  Ga1 Ga 0.28145 0.28145 0.28145 1.00000
  Ga2 Ga 0.71855 0.71855 0.71855 1.00000
  Ga3 Ga 0.84023 0.02060 0.44997 1.00000
  Ga4 Ga 0.44997 0.84023 0.02060 1.00000
  Ga5 Ga 0.02060 0.44997 0.84023 1.00000
  Ga6 Ga 0.15977 0.97940 0.55003 1.00000
  Ga7 Ga 0.55003 0.15977 0.97940 1.00000
  Ga8 Ga 0.97940 0.55003 0.15977 1.00000
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