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CeSm3(DyAs3)2

Alexandria ALEX

Alex-ID: agm034209223 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3(DyAs3)2
Alex-ID
agm034209223
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.32
ų
Cell a
9.3453
Å
Cell b
9.3453
Å
Cell c
8.3687
Å
α angle
77.00
°
β angle
103.00
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3(DyAs3)2
Ce
1.00 · 8.3%
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5149
eV/atom
Corrected total energy
-75.3874
eV
Raw total energy
-75.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.2724
Total magnetisation
0.5074
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeSm5As6 CeDy5As6

Computed at

2025-01-03 23:27:37

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: agm034209223).

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 agm034209223
data_agm034209223
_cell_length_a     9.34531
_cell_length_b     9.34531
_cell_length_c     8.36868
_cell_angle_alpha  76.99868
_cell_angle_beta   103.00132
_cell_angle_gamma  154.12774
_cell_volume       310.31720
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83265 0.16735 0.66846 1.00000
  Sm3 Sm 0.16735 0.83265 0.33154 1.00000
  Dy1 Dy 0.83201 0.16799 0.16439 1.00000
  Dy2 Dy 0.16799 0.83201 0.83561 1.00000
  As1 As 0.33443 0.66557 0.41354 1.00000
  As2 As 0.66780 0.33220 0.07987 1.00000
  As3 As 0.66557 0.33443 0.58646 1.00000
  As4 As 0.00157 0.99843 0.74855 1.00000
  As5 As 0.99843 0.00157 0.25145 1.00000
  As6 As 0.33220 0.66780 0.92013 1.00000
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