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Ce2DyAs3

Alexandria ALEX

Alex-ID: agm019506830 · Space group: C2/m (#12)

Basic Information

Formula
Ce2DyAs3
Alex-ID
agm019506830
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.83
ų
Cell a
7.2483
Å
Cell b
7.2483
Å
Cell c
7.2474
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyAs3
Ce
4.00 · 33.3%
Dy
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.4594
eV/atom
Corrected total energy
-78.3534
eV
Raw total energy
-78.3534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.3419
Total magnetisation
2.6938
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CeDy2As3 CeAs

Computed at

2024-12-20 19:58:08

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: agm019506830).

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 agm019506830
data_agm019506830
_cell_length_a     7.24834
_cell_length_b     7.24834
_cell_length_c     7.24742
_cell_angle_alpha  80.40988
_cell_angle_beta   99.59012
_cell_angle_gamma  59.97932
_cell_volume       310.83488
_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 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.83400 0.83400 0.50000 1.00000
  Ce4 Ce 0.16600 0.16600 0.50000 1.00000
  Dy1 Dy 0.66695 0.66695 0.00000 1.00000
  Dy2 Dy 0.33305 0.33305 0.00000 1.00000
  As1 As 0.74645 0.25355 0.24578 1.00000
  As2 As 0.25355 0.74645 0.75422 1.00000
  As3 As 0.08247 0.58220 0.24719 1.00000
  As4 As 0.41780 0.91753 0.24719 1.00000
  As5 As 0.58220 0.08247 0.75281 1.00000
  As6 As 0.91753 0.41780 0.75281 1.00000
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