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Y6Te3Pd

Alexandria ALEX

Alex-ID: agm005988694 · Space group: P2_1/m (#11)

Basic Information

Formula
Y6Te3Pd
Alex-ID
agm005988694
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
579.89
ų
Cell a
4.0320
Å
Cell b
11.3488
Å
Cell c
13.1738
Å
α angle
105.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Te3Pd
Y
12.00 · 60.0%
Te
6.00 · 30.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.9031
eV/atom
Corrected total energy
-124.8548
eV
Raw total energy
-124.8548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.0440
Total magnetisation
1.1198
μB

Additional Information

Prototype ID

AB3C6_328_spg11

Decomposition

Y3Te2 Y7(TePd)2 YTe

Computed at

2023-09-23 11:37:38

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: agm005988694).

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 agm005988694
data_agm005988694
_cell_length_a     4.03195
_cell_length_b     11.34879
_cell_length_c     13.17379
_cell_angle_alpha  105.84799
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.89085
_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 0.75000 0.47607 0.65177 1.00000
  Y2 Y 0.25000 0.52393 0.34823 1.00000
  Y3 Y 0.75000 0.91356 0.12352 1.00000
  Y4 Y 0.25000 0.08644 0.87648 1.00000
  Y5 Y 0.75000 0.43322 0.11080 1.00000
  Y6 Y 0.25000 0.56678 0.88920 1.00000
  Y7 Y 0.75000 0.77369 0.32873 1.00000
  Y8 Y 0.25000 0.22631 0.67127 1.00000
  Y9 Y 0.75000 0.09843 0.44010 1.00000
  Y10 Y 0.25000 0.90157 0.55990 1.00000
  Y11 Y 0.75000 0.79831 0.76270 1.00000
  Y12 Y 0.25000 0.20169 0.23730 1.00000
  Te1 Te 0.75000 0.34973 0.85350 1.00000
  Te2 Te 0.25000 0.65027 0.14650 1.00000
  Te3 Te 0.75000 0.67114 0.52331 1.00000
  Te4 Te 0.25000 0.32886 0.47669 1.00000
  Te5 Te 0.75000 0.15573 0.05845 1.00000
  Te6 Te 0.25000 0.84427 0.94155 1.00000
  Pd1 Pd 0.75000 0.04169 0.70379 1.00000
  Pd2 Pd 0.25000 0.95831 0.29621 1.00000
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