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Ce3DyTm3Te8

Alexandria ALEX

Alex-ID: agm059798944 · Space group: R-3m (#166)

Basic Information

Formula
Ce3DyTm3Te8
Alex-ID
agm059798944
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
476.37
ų
Cell a
8.7750
Å
Cell b
8.7750
Å
Cell c
8.7750
Å
α angle
59.87
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3DyTm3Te8
Ce
3.00 · 20.0%
Dy
1.00 · 6.7%
Tm
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.3460
eV/atom
Corrected total energy
-81.1437
eV
Raw total energy
-81.1437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2030
Total magnetisation
3.9345
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Tm3Te4 Dy2(TmTe2)3 CeTe

Computed at

2024-12-12 08:46:11

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: agm059798944).

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 agm059798944
data_agm059798944
_cell_length_a     8.77496
_cell_length_b     8.77496
_cell_length_c     8.77496
_cell_angle_alpha  59.87118
_cell_angle_beta   59.87118
_cell_angle_gamma  59.87118
_cell_volume       476.37469
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74496 0.74496 0.74496 1.00000
  Te2 Te 0.25504 0.25504 0.25504 1.00000
  Te3 Te 0.24676 0.24676 0.74298 1.00000
  Te4 Te 0.75324 0.75324 0.25702 1.00000
  Te5 Te 0.74298 0.24676 0.24676 1.00000
  Te6 Te 0.25702 0.75324 0.75324 1.00000
  Te7 Te 0.24676 0.74298 0.24676 1.00000
  Te8 Te 0.75324 0.25702 0.75324 1.00000
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