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Nd2Pa2Te2Se5

Alexandria ALEX

Alex-ID: agm004487484 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Pa2Te2Se5
Alex-ID
agm004487484
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
395.67
ų
Cell a
5.5395
Å
Cell b
5.5395
Å
Cell c
13.4763
Å
α angle
101.86
°
β angle
101.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pa2Te2Se5
Nd
2.00 · 18.2%
Pa
2.00 · 18.2%
Te
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-1.3035
eV/atom
Corrected total energy
-66.6172
eV
Raw total energy
-66.6172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
5.8367
Total magnetisation
0.7373
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

Nd2PaSe5 Nd2Te3 PaSe2

Computed at

2022-06-17 09:42:22.916962

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: agm004487484).

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 agm004487484
data_agm004487484
_cell_length_a     5.53946
_cell_length_b     5.53946
_cell_length_c     13.47629
_cell_angle_alpha  101.86030
_cell_angle_beta   101.86030
_cell_angle_gamma  90.00000
_cell_volume       395.67437
_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
  Nd1 Nd 0.33953 0.33953 0.67907 1.00000
  Nd2 Nd 0.66047 0.66047 0.32093 1.00000
  Pa1 Pa 0.10578 0.10578 0.21157 1.00000
  Pa2 Pa 0.89422 0.89422 0.78843 1.00000
  Te1 Te 0.21995 0.21995 0.43991 1.00000
  Te2 Te 0.78005 0.78005 0.56009 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.61071 0.11070 0.22141 1.00000
  Se3 Se 0.88929 0.38930 0.77859 1.00000
  Se4 Se 0.11071 0.61070 0.22141 1.00000
  Se5 Se 0.38929 0.88930 0.77859 1.00000
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