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NdPaTe4

Alexandria ALEX

Alex-ID: agm003735964 · Space group: P2_1/c (#14)

Basic Information

Formula
NdPaTe4
Alex-ID
agm003735964
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
442.14
ų
Cell a
7.6284
Å
Cell b
7.6210
Å
Cell c
7.6214
Å
α angle
90.00
°
β angle
86.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPaTe4
Nd
2.00 · 16.7%
Pa
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-0.8787
eV/atom
Corrected total energy
-64.2202
eV
Raw total energy
-64.2202
eV

Electronic Structure

Indirect band gap
0.5308
eV
Direct band gap
0.5308
eV
DOS at Fermi level
-1.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2150_spg14

Decomposition

Nd2Te3 PaTe3 PaTe2

Computed at

2022-04-19 06:20:15.697345

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: agm003735964).

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 agm003735964
data_agm003735964
_cell_length_a     7.62839
_cell_length_b     7.62097
_cell_length_c     7.62141
_cell_angle_alpha  90.00000
_cell_angle_beta   86.28454
_cell_angle_gamma  90.00000
_cell_volume       442.14490
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.82451 0.66294 0.14943 1.00000
  Te2 Te 0.67549 0.16294 0.85057 1.00000
  Te3 Te 0.36610 0.35212 0.34137 1.00000
  Te4 Te 0.13390 0.85212 0.65863 1.00000
  Te5 Te 0.17549 0.33706 0.85057 1.00000
  Te6 Te 0.32451 0.83706 0.14943 1.00000
  Te7 Te 0.63390 0.64788 0.65863 1.00000
  Te8 Te 0.86610 0.14788 0.34137 1.00000
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