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CeDy3(TmSe3)2

Alexandria ALEX

Alex-ID: agm030353759 · Space group: C2/m (#12)

Basic Information

Formula
CeDy3(TmSe3)2
Alex-ID
agm030353759
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.73
ų
Cell a
9.1340
Å
Cell b
9.1340
Å
Cell c
8.1782
Å
α angle
76.80
°
β angle
103.20
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3(TmSe3)2
Ce
1.00 · 8.3%
Dy
3.00 · 25.0%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.7319
eV/atom
Corrected total energy
-70.4143
eV
Raw total energy
-70.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.5401
Total magnetisation
0.9388
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

Ce2Tm3Se5 CeDy4Se5 DyTmSe2

Computed at

2025-01-19 06:48:46

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: agm030353759).

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 agm030353759
data_agm030353759
_cell_length_a     9.13403
_cell_length_b     9.13403
_cell_length_c     8.17820
_cell_angle_alpha  76.80240
_cell_angle_beta   103.19760
_cell_angle_gamma  154.29377
_cell_volume       287.72778
_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 0.16262 0.83738 0.32826 1.00000
  Dy3 Dy 0.83738 0.16262 0.67174 1.00000
  Tm1 Tm 0.83594 0.16406 0.16567 1.00000
  Tm2 Tm 0.16406 0.83594 0.83433 1.00000
  Se1 Se 0.32793 0.67207 0.91769 1.00000
  Se2 Se 0.66878 0.33122 0.58766 1.00000
  Se3 Se 0.67207 0.32793 0.08231 1.00000
  Se4 Se 0.00176 0.99824 0.74279 1.00000
  Se5 Se 0.99824 0.00176 0.25721 1.00000
  Se6 Se 0.33122 0.66878 0.41234 1.00000
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