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CeDy2(ThAs2)3

Alexandria ALEX

Alex-ID: agm030366147 · Space group: C2/m (#12)

Basic Information

Formula
CeDy2(ThAs2)3
Alex-ID
agm030366147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.46
ų
Cell a
9.4006
Å
Cell b
9.4006
Å
Cell c
8.3967
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2(ThAs2)3
Ce
1.00 · 8.3%
Dy
2.00 · 16.7%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.4540
eV/atom
Corrected total energy
-82.7537
eV
Raw total energy
-82.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.7079
Total magnetisation
0.6349
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeTh2As3 CeTh4As5 Dy3ThAs4

Computed at

2025-01-30 17:37:21

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: agm030366147).

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 agm030366147
data_agm030366147
_cell_length_a     9.40062
_cell_length_b     9.40062
_cell_length_c     8.39668
_cell_angle_alpha  77.11181
_cell_angle_beta   102.88819
_cell_angle_gamma  154.10497
_cell_volume       315.45984
_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
  Dy1 Dy 0.16785 0.83215 0.33524 1.00000
  Dy2 Dy 0.83215 0.16785 0.66476 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83374 0.16626 0.16910 1.00000
  Th3 Th 0.16626 0.83374 0.83090 1.00000
  As1 As 0.33223 0.66777 0.42141 1.00000
  As2 As 0.33277 0.66723 0.91100 1.00000
  As3 As 0.66777 0.33223 0.57859 1.00000
  As4 As 0.99753 0.00247 0.74648 1.00000
  As5 As 0.00247 0.99753 0.25352 1.00000
  As6 As 0.66723 0.33277 0.08900 1.00000
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