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Ca2Ce3DySb6

Alexandria ALEX

Alex-ID: agm033235709 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce3DySb6
Alex-ID
agm033235709
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.62
ų
Cell a
10.0537
Å
Cell b
10.0537
Å
Cell c
8.9426
Å
α angle
76.76
°
β angle
103.24
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce3DySb6
Ca
2.00 · 16.7%
Ce
3.00 · 25.0%
Dy
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.0173
eV/atom
Corrected total energy
-63.3515
eV
Raw total energy
-63.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
10.5034
Total magnetisation
1.1088
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CaCe2Sb3 CaCe2(DySb2)3 Ca5Sb4 Ce3Sb4

Computed at

2025-03-02 07:37:00

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: agm033235709).

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 agm033235709
data_agm033235709
_cell_length_a     10.05370
_cell_length_b     10.05370
_cell_length_c     8.94256
_cell_angle_alpha  76.75633
_cell_angle_beta   103.24367
_cell_angle_gamma  154.11009
_cell_volume       383.61662
_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 0.83211 0.16789 0.16619 1.00000
  Ca2 Ca 0.16789 0.83211 0.83381 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16714 0.83286 0.32593 1.00000
  Ce3 Ce 0.83286 0.16714 0.67407 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66296 0.33704 0.08465 1.00000
  Sb2 Sb 0.66659 0.33341 0.57300 1.00000
  Sb3 Sb 0.33704 0.66296 0.91535 1.00000
  Sb4 Sb 0.99849 0.00151 0.75073 1.00000
  Sb5 Sb 0.00151 0.99849 0.24927 1.00000
  Sb6 Sb 0.33341 0.66659 0.42700 1.00000
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