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Tm3Cd5Se8

Alexandria ALEX

Alex-ID: agm009257939 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Cd5Se8
Alex-ID
agm009257939
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.08
ų
Cell a
8.4641
Å
Cell b
8.4641
Å
Cell c
8.4641
Å
α angle
57.40
°
β angle
57.40
°
γ angle
57.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cd5Se8
Tm
3.00 · 18.8%
Cd
5.00 · 31.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2063
eV/atom
Formation energy
-0.9437
eV/atom
Corrected total energy
-61.0563
eV
Raw total energy
-61.0563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3041
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Tm2Se3 CdSe Cd

Computed at

2024-07-13 15:29:00.710230

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: agm009257939).

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 agm009257939
data_agm009257939
_cell_length_a     8.46413
_cell_length_b     8.46413
_cell_length_c     8.46413
_cell_angle_alpha  57.39579
_cell_angle_beta   57.39579
_cell_angle_gamma  57.39579
_cell_volume       403.08230
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  Cd5 Cd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.76066 0.25094 0.25094 1.00000
  Se2 Se 0.25094 0.76066 0.25094 1.00000
  Se3 Se 0.25094 0.25094 0.76066 1.00000
  Se4 Se 0.75712 0.75712 0.75712 1.00000
  Se5 Se 0.23934 0.74906 0.74906 1.00000
  Se6 Se 0.74906 0.23934 0.74906 1.00000
  Se7 Se 0.74906 0.74906 0.23934 1.00000
  Se8 Se 0.24288 0.24288 0.24288 1.00000
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