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LaNdTe3Pd

Alexandria ALEX

Alex-ID: agm049950003 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaNdTe3Pd
Alex-ID
agm049950003
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.94
ų
Cell a
8.6316
Å
Cell b
4.3475
Å
Cell c
10.1789
Å
α angle
90.00
°
β angle
101.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdTe3Pd
La
2.00 · 16.7%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.3265
eV/atom
Corrected total energy
-64.5531
eV
Raw total energy
-64.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0779
eV
DOS at Fermi level
1.4736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_891_spg11

Decomposition

La2Te3Pd Nd2Te3Pd

Computed at

2024-12-04 07:36:44

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: agm049950003).

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 agm049950003
data_agm049950003
_cell_length_a     8.63158
_cell_length_b     4.34751
_cell_length_c     10.17894
_cell_angle_alpha  90.00000
_cell_angle_beta   101.01071
_cell_angle_gamma  90.00000
_cell_volume       374.94174
_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 0.82067 0.25000 0.21663 1.00000
  La2 La 0.17933 0.75000 0.78337 1.00000
  Nd1 Nd 0.32329 0.25000 0.32188 1.00000
  Nd2 Nd 0.67671 0.75000 0.67812 1.00000
  Te1 Te 0.07574 0.75000 0.36325 1.00000
  Te2 Te 0.92426 0.25000 0.63675 1.00000
  Te3 Te 0.25180 0.25000 0.01703 1.00000
  Te4 Te 0.74820 0.75000 0.98297 1.00000
  Te5 Te 0.59704 0.75000 0.34609 1.00000
  Te6 Te 0.40296 0.25000 0.65391 1.00000
  Pd1 Pd 0.91664 0.25000 0.90472 1.00000
  Pd2 Pd 0.08336 0.75000 0.09528 1.00000
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