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YTmTe3Pd

Alexandria ALEX

Alex-ID: agm054481007 · Space group: P2_1/m (#11)

Basic Information

Formula
YTmTe3Pd
Alex-ID
agm054481007
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
333.81
ų
Cell a
8.1412
Å
Cell b
4.1380
Å
Cell c
10.0756
Å
α angle
90.00
°
β angle
100.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmTe3Pd
Y
2.00 · 16.7%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.2180
eV/atom
Corrected total energy
-65.7214
eV
Raw total energy
-65.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
1.0223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_878_spg11

Decomposition

TmPd3 Te2Pd3 Y2Te3 Tm2Te3

Computed at

2025-01-19 13:23:48

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: agm054481007).

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 agm054481007
data_agm054481007
_cell_length_a     8.14124
_cell_length_b     4.13797
_cell_length_c     10.07556
_cell_angle_alpha  90.00000
_cell_angle_beta   100.43721
_cell_angle_gamma  90.00000
_cell_volume       333.81144
_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 0.82354 0.25000 0.20306 1.00000
  Y2 Y 0.17646 0.75000 0.79694 1.00000
  Tm1 Tm 0.32608 0.25000 0.31732 1.00000
  Tm2 Tm 0.67392 0.75000 0.68268 1.00000
  Te1 Te 0.07486 0.75000 0.36165 1.00000
  Te2 Te 0.92514 0.25000 0.63835 1.00000
  Te3 Te 0.28330 0.25000 0.02055 1.00000
  Te4 Te 0.71670 0.75000 0.97945 1.00000
  Te5 Te 0.60554 0.75000 0.35618 1.00000
  Te6 Te 0.39446 0.25000 0.64382 1.00000
  Pd1 Pd 0.92058 0.25000 0.90710 1.00000
  Pd2 Pd 0.07942 0.75000 0.09290 1.00000
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