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CeDy3(TmAs3)2

Alexandria ALEX

Alex-ID: agm034331314 · Space group: C2/m (#12)

Basic Information

Formula
CeDy3(TmAs3)2
Alex-ID
agm034331314
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.83
ų
Cell a
9.1969
Å
Cell b
9.1969
Å
Cell c
8.2354
Å
α angle
77.00
°
β angle
103.00
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3(TmAs3)2
Ce
1.00 · 8.3%
Dy
3.00 · 25.0%
Tm
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.5058
eV/atom
Corrected total energy
-74.6554
eV
Raw total energy
-74.6554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.9966
Total magnetisation
0.5136
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeDy2As3 DyTm3As4 CeDy5As6

Computed at

2025-02-04 07:35:50

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: agm034331314).

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 agm034331314
data_agm034331314
_cell_length_a     9.19694
_cell_length_b     9.19694
_cell_length_c     8.23539
_cell_angle_alpha  77.00189
_cell_angle_beta   102.99811
_cell_angle_gamma  154.12056
_cell_volume       295.83481
_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 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16708 0.83292 0.83115 1.00000
  Dy3 Dy 0.83292 0.16708 0.16885 1.00000
  Tm1 Tm 0.16833 0.83167 0.33599 1.00000
  Tm2 Tm 0.83167 0.16833 0.66401 1.00000
  As1 As 0.66721 0.33279 0.08571 1.00000
  As2 As 0.33276 0.66724 0.41891 1.00000
  As3 As 0.33279 0.66721 0.91429 1.00000
  As4 As 0.99877 0.00123 0.74704 1.00000
  As5 As 0.00123 0.99877 0.25296 1.00000
  As6 As 0.66724 0.33276 0.58109 1.00000
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