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Ca6Pr2DyY3

Alexandria ALEX

Alex-ID: agm012633650 · Space group: P-31m (#162)

Basic Information

Formula
Ca6Pr2DyY3
Alex-ID
agm012633650
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
437.75
ų
Cell a
6.3897
Å
Cell b
6.3897
Å
Cell c
12.3802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Pr2DyY3
Ca
6.00 · 50.0%
Pr
2.00 · 16.7%
Dy
1.00 · 8.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
0.1093
eV/atom
Corrected total energy
-44.2610
eV
Raw total energy
-44.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.8295
Total magnetisation
0.0051
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

PrDyY PrY2 Ca

Computed at

2024-06-29 00:52:44.909720

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: agm012633650).

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 agm012633650
data_agm012633650
_cell_length_a     6.38972
_cell_length_b     6.38972
_cell_length_c     12.38024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       437.74705
_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 0.33230 0.33230 0.25185 1.00000
  Ca2 Ca 0.00000 0.33230 0.74815 1.00000
  Ca3 Ca 0.66770 0.66770 0.74815 1.00000
  Ca4 Ca 0.66770 0.00000 0.25185 1.00000
  Ca5 Ca 0.00000 0.66770 0.25185 1.00000
  Ca6 Ca 0.33230 0.00000 0.74815 1.00000
  Pr1 Pr 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33333 0.66667 0.50000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
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