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NpTl2(Te2Pd)2

Alexandria ALEX

Alex-ID: agm025089976 · Space group: C2/m (#12)

Basic Information

Formula
NpTl2(Te2Pd)2
Alex-ID
agm025089976
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.13
ų
Cell a
8.0187
Å
Cell b
8.0187
Å
Cell c
8.5234
Å
α angle
72.39
°
β angle
107.61
°
γ angle
148.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl2(Te2Pd)2
Np
1.00 · 11.1%
Tl
2.00 · 22.2%
Te
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-44.5151
eV
Raw total energy
-44.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.2414
Total magnetisation
2.8599
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

NpTl2Te3 Tl2Te NpTlTe2 Te2Pd3

Computed at

2025-01-06 20:14:55

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: agm025089976).

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 agm025089976
data_agm025089976
_cell_length_a     8.01868
_cell_length_b     8.01868
_cell_length_c     8.52336
_cell_angle_alpha  72.38592
_cell_angle_beta   107.61408
_cell_angle_gamma  148.98158
_cell_volume       268.12819
_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
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.86618 0.13382 0.91936 1.00000
  Tl2 Tl 0.13382 0.86618 0.08064 1.00000
  Te1 Te 0.79941 0.20059 0.30927 1.00000
  Te2 Te 0.20059 0.79941 0.69073 1.00000
  Te3 Te 0.48630 0.51370 0.74630 1.00000
  Te4 Te 0.51370 0.48630 0.25370 1.00000
  Pd1 Pd 0.31896 0.68104 0.50717 1.00000
  Pd2 Pd 0.68104 0.31896 0.49283 1.00000
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