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TbY3Te

Alexandria ALEX

Alex-ID: agm005804547 · Space group: C2/m (#12)

Basic Information

Formula
TbY3Te
Alex-ID
agm005804547
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.22
ų
Cell a
3.7691
Å
Cell b
10.0150
Å
Cell c
9.0135
Å
α angle
105.40
°
β angle
102.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Te
Tb
2.00 · 20.0%
Y
6.00 · 60.0%
Te
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-0.3709
eV/atom
Corrected total energy
-58.0354
eV
Raw total energy
-58.0354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
12.8494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

Tb2Y7 Y3Te2 Tb5Y

Computed at

2023-07-06 04:35:45.553742

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: agm005804547).

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 agm005804547
data_agm005804547
_cell_length_a     3.76906
_cell_length_b     10.01498
_cell_length_c     9.01354
_cell_angle_alpha  105.39618
_cell_angle_beta   102.06833
_cell_angle_gamma  90.00000
_cell_volume       320.21878
_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
  Tb1 Tb 0.70256 0.33899 0.40513 1.00000
  Tb2 Tb 0.29744 0.66101 0.59487 1.00000
  Y1 Y 0.00159 0.20441 0.00318 1.00000
  Y2 Y 0.99841 0.79559 0.99682 1.00000
  Y3 Y 0.32142 0.15326 0.64284 1.00000
  Y4 Y 0.67858 0.84674 0.35716 1.00000
  Y5 Y 0.10049 0.54309 0.20098 1.00000
  Y6 Y 0.89951 0.45691 0.79902 1.00000
  Te1 Te 0.86230 0.93196 0.72460 1.00000
  Te2 Te 0.13770 0.06804 0.27540 1.00000
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