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NdPaTeAs

Alexandria ALEX

Alex-ID: agm005200147 · Space group: R3m (#160)

Basic Information

Formula
NdPaTeAs
Alex-ID
agm005200147
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
113.74
ų
Cell a
4.1555
Å
Cell b
4.1558
Å
Cell c
7.9745
Å
α angle
90.00
°
β angle
105.10
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPaTeAs
Nd
1.00 · 25.0%
Pa
1.00 · 25.0%
Te
1.00 · 25.0%
As
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-1.1395
eV/atom
Corrected total energy
-26.6202
eV
Raw total energy
-26.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.4814
Total magnetisation
1.0185
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Nd2TeAs Pa7Te Nd5Te6 PaAs

Computed at

2022-07-10 09:18:50.168133

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: agm005200147).

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 agm005200147
data_agm005200147
_cell_length_a     4.15550
_cell_length_b     4.15580
_cell_length_c     7.97452
_cell_angle_alpha  89.99843
_cell_angle_beta   105.10483
_cell_angle_gamma  120.00003
_cell_volume       113.73860
_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 0.49138 0.14361 0.65031 1.00000
  Pa1 Pa 0.11495 0.95545 0.08558 1.00000
  Te1 Te 0.96246 0.37924 0.35688 1.00000
  As1 As 0.30911 0.55249 0.87689 1.00000
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