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Ce3Dy(HfAs3)2

Alexandria ALEX

Alex-ID: agm034456198 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy(HfAs3)2
Alex-ID
agm034456198
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.88
ų
Cell a
9.0821
Å
Cell b
9.0821
Å
Cell c
8.1399
Å
α angle
76.87
°
β angle
76.87
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy(HfAs3)2
Ce
3.00 · 25.0%
Dy
1.00 · 8.3%
Hf
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.3087
eV/atom
Corrected total energy
-85.9135
eV
Raw total energy
-85.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.2325
Total magnetisation
1.8130
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

CeDy2As3 CeHfAs2 CeAs

Computed at

2024-08-05 08:45:46.467336

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: agm034456198).

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 agm034456198
data_agm034456198
_cell_length_a     9.08205
_cell_length_b     9.08205
_cell_length_c     8.13991
_cell_angle_alpha  76.86677
_cell_angle_beta   76.86677
_cell_angle_gamma  25.77208
_cell_volume       283.88298
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16469 0.16469 0.16795 1.00000
  Ce3 Ce 0.83531 0.83531 0.83205 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.16764 0.16764 0.66546 1.00000
  Hf2 Hf 0.83236 0.83236 0.33454 1.00000
  As1 As 0.66666 0.66666 0.89945 1.00000
  As2 As 0.32813 0.32813 0.57000 1.00000
  As3 As 0.33334 0.33334 0.10055 1.00000
  As4 As 0.99264 0.99264 0.25013 1.00000
  As5 As 0.00736 0.00736 0.74987 1.00000
  As6 As 0.67187 0.67187 0.43000 1.00000
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