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LaNpTe3Pd

Alexandria ALEX

Alex-ID: agm062829266 · Space group: Cmcm (#63)

Basic Information

Formula
LaNpTe3Pd
Alex-ID
agm062829266
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
346.69
ų
Cell a
7.4748
Å
Cell b
7.4748
Å
Cell c
11.1985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNpTe3Pd
La
2.00 · 16.7%
Np
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.9972
eV/atom
Corrected total energy
-76.9387
eV
Raw total energy
-76.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
21.4103
Total magnetisation
7.9988
μB

Additional Information

Prototype ID

ABCD3_892_spg63

Decomposition

La2Te3Pd Np3Te4 Te2Pd3 NpPd3

Computed at

2024-12-04 07:34:00

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: agm062829266).

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 agm062829266
data_agm062829266
_cell_length_a     7.47484
_cell_length_b     7.47484
_cell_length_c     11.19853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.35244
_cell_volume       346.68818
_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 0.25955 0.74045 0.75000 1.00000
  La2 La 0.74045 0.25955 0.25000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.14878 0.85122 0.43726 1.00000
  Te2 Te 0.59005 0.40995 0.75000 1.00000
  Te3 Te 0.85122 0.14878 0.93726 1.00000
  Te4 Te 0.85122 0.14878 0.56274 1.00000
  Te5 Te 0.14878 0.85122 0.06274 1.00000
  Te6 Te 0.40995 0.59005 0.25000 1.00000
  Pd1 Pd 0.97166 0.02834 0.75000 1.00000
  Pd2 Pd 0.02834 0.97166 0.25000 1.00000
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