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Ca3Dy2Pb3

Alexandria ALEX

Alex-ID: agm010082192 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3Dy2Pb3
Alex-ID
agm010082192
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
510.61
ų
Cell a
9.1880
Å
Cell b
9.1880
Å
Cell c
6.9843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Dy2Pb3
Ca
6.00 · 37.5%
Dy
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.5417
eV/atom
Corrected total energy
-61.3442
eV
Raw total energy
-61.3442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1063
eV
DOS at Fermi level
6.2310
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Dy5Pb4 Ca2Pb Dy5Pb3

Computed at

2024-03-10 03:53:04.327143

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: agm010082192).

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 agm010082192
data_agm010082192
_cell_length_a     9.18795
_cell_length_b     9.18795
_cell_length_c     6.98430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       510.61176
_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 0.26073 0.00000 0.25000 1.00000
  Ca2 Ca 0.00000 0.26073 0.25000 1.00000
  Ca3 Ca 0.73927 0.73927 0.25000 1.00000
  Ca4 Ca 0.73927 0.00000 0.75000 1.00000
  Ca5 Ca 0.00000 0.73927 0.75000 1.00000
  Ca6 Ca 0.26073 0.26073 0.75000 1.00000
  Dy1 Dy 0.66667 0.33333 0.00000 1.00000
  Dy2 Dy 0.33333 0.66667 0.50000 1.00000
  Dy3 Dy 0.33333 0.66667 0.00000 1.00000
  Dy4 Dy 0.66667 0.33333 0.50000 1.00000
  Pb1 Pb 0.61073 0.00000 0.25000 1.00000
  Pb2 Pb 0.00000 0.61073 0.25000 1.00000
  Pb3 Pb 0.38927 0.38927 0.25000 1.00000
  Pb4 Pb 0.38927 0.00000 0.75000 1.00000
  Pb5 Pb 0.00000 0.38927 0.75000 1.00000
  Pb6 Pb 0.61073 0.61073 0.75000 1.00000
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