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Y3Tm5Te8

Alexandria ALEX

Alex-ID: agm008978747 · Space group: R-3m (#166)

Basic Information

Formula
Y3Tm5Te8
Alex-ID
agm008978747
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.36
ų
Cell a
8.6600
Å
Cell b
8.6600
Å
Cell c
8.6600
Å
α angle
59.92
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm5Te8
Y
3.00 · 18.8%
Tm
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.2184
eV/atom
Corrected total energy
-86.3740
eV
Raw total energy
-86.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

TmTe YTe

Computed at

2024-05-10 20:15:00.732314

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: agm008978747).

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 agm008978747
data_agm008978747
_cell_length_a     8.66002
_cell_length_b     8.66002
_cell_length_c     8.66002
_cell_angle_alpha  59.91533
_cell_angle_beta   59.91533
_cell_angle_gamma  59.91533
_cell_volume       458.36033
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.25000 0.25000 0.74602 1.00000
  Te2 Te 0.74602 0.25000 0.25000 1.00000
  Te3 Te 0.25000 0.74602 0.25000 1.00000
  Te4 Te 0.74799 0.74799 0.74799 1.00000
  Te5 Te 0.75000 0.75000 0.25398 1.00000
  Te6 Te 0.25398 0.75000 0.75000 1.00000
  Te7 Te 0.75000 0.25398 0.75000 1.00000
  Te8 Te 0.25201 0.25201 0.25201 1.00000
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