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La2Te3Pd

Alexandria ALEX

Alex-ID: agm059704301 · Space group: P2_1/m (#11)

Basic Information

Formula
La2Te3Pd
Alex-ID
agm059704301
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
386.58
ų
Cell a
8.8120
Å
Cell b
4.3838
Å
Cell c
10.1582
Å
α angle
90.00
°
β angle
99.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Te3Pd
La
4.00 · 33.3%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.3712
eV/atom
Corrected total energy
-65.4005
eV
Raw total energy
-65.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
1.5814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_190_spg63

Decomposition

La2Te3Pd

Computed at

2025-02-06 08:28:49

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: agm059704301).

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 agm059704301
data_agm059704301
_cell_length_a     8.81203
_cell_length_b     4.38381
_cell_length_c     10.15816
_cell_angle_alpha  90.00000
_cell_angle_beta   99.89163
_cell_angle_gamma  90.00000
_cell_volume       386.57869
_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
  La1 La 0.33041 0.25000 0.21882 1.00000
  La2 La 0.66959 0.75000 0.78118 1.00000
  La3 La 0.82744 0.25000 0.32144 1.00000
  La4 La 0.17256 0.75000 0.67856 1.00000
  Te1 Te 0.57779 0.75000 0.36262 1.00000
  Te2 Te 0.42221 0.25000 0.63738 1.00000
  Te3 Te 0.74340 0.25000 0.01310 1.00000
  Te4 Te 0.25660 0.75000 0.98690 1.00000
  Te5 Te 0.10170 0.75000 0.34276 1.00000
  Te6 Te 0.89830 0.25000 0.65724 1.00000
  Pd1 Pd 0.41798 0.25000 0.90659 1.00000
  Pd2 Pd 0.58202 0.75000 0.09341 1.00000
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