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Np3Te12Pb5

Alexandria ALEX

Alex-ID: agm001256321 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Np3Te12Pb5
Alex-ID
agm001256321
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,058.70
ų
Cell a
15.8387
Å
Cell b
15.8387
Å
Cell c
15.8387
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Te12Pb5
Np
12.00 · 15.0%
Pb
20.00 · 25.0%
Te
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2236
eV/atom
Formation energy
-0.2767
eV/atom
Corrected total energy
-402.3892
eV
Raw total energy
-402.3892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
140.2059
Total magnetisation
42.5061
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

NpTe2 NpTe3 TePb

Computed at

2021-07-08 00:08:42.202600

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: agm001256321).

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 agm001256321
data_agm001256321
_cell_length_a     15.83871
_cell_length_b     15.83871
_cell_length_c     15.83871
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3058.70351
_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 0.75000 0.37500 0.12500 1.00000
  Np2 Np 0.87500 0.75000 0.12500 1.00000
  Np3 Np 0.37500 0.75000 0.62500 1.00000
  Np4 Np 0.25000 0.12500 0.37500 1.00000
  Np5 Np 0.87500 0.12500 0.25000 1.00000
  Np6 Np 0.37500 0.62500 0.25000 1.00000
  Np7 Np 0.62500 0.37500 0.75000 1.00000
  Np8 Np 0.12500 0.87500 0.75000 1.00000
  Np9 Np 0.75000 0.87500 0.62500 1.00000
  Np10 Np 0.62500 0.25000 0.37500 1.00000
  Np11 Np 0.12500 0.25000 0.87500 1.00000
  Np12 Np 0.25000 0.62500 0.87500 1.00000
  Pb1 Pb 0.12500 0.37500 0.25000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.37500 0.25000 0.12500 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.50000 0.50000 0.00000 1.00000
  Pb7 Pb 0.12500 0.75000 0.37500 1.00000
  Pb8 Pb 0.75000 0.12500 0.87500 1.00000
  Pb9 Pb 0.75000 0.62500 0.37500 1.00000
  Pb10 Pb 0.37500 0.12500 0.75000 1.00000
  Pb11 Pb 0.62500 0.87500 0.25000 1.00000
  Pb12 Pb 0.50000 0.50000 0.50000 1.00000
  Pb13 Pb 0.50000 0.00000 0.00000 1.00000
  Pb14 Pb 0.00000 0.00000 0.50000 1.00000
  Pb15 Pb 0.25000 0.37500 0.62500 1.00000
  Pb16 Pb 0.25000 0.87500 0.12500 1.00000
  Pb17 Pb 0.00000 0.50000 0.50000 1.00000
  Pb18 Pb 0.87500 0.25000 0.62500 1.00000
  Pb19 Pb 0.62500 0.75000 0.87500 1.00000
  Pb20 Pb 0.87500 0.62500 0.75000 1.00000
  Te1 Te 0.72868 0.14352 0.06101 1.00000
  Te2 Te 0.33233 0.56101 0.41748 1.00000
  Te3 Te 0.93899 0.35648 0.27132 1.00000
  Te4 Te 0.56101 0.22868 0.14352 1.00000
  Te5 Te 0.58516 0.72868 0.66767 1.00000
  Te6 Te 0.93899 0.58252 0.16767 1.00000
  Te7 Te 0.33233 0.77132 0.41484 1.00000
  Te8 Te 0.08252 0.91484 0.14352 1.00000
  Te9 Te 0.58252 0.93899 0.66767 1.00000
  Te10 Te 0.72868 0.58516 0.16767 1.00000
  Te11 Te 0.77132 0.43899 0.35648 1.00000
  Te12 Te 0.83233 0.91748 0.06101 1.00000
  Te13 Te 0.14352 0.72868 0.56101 1.00000
  Te14 Te 0.35648 0.41748 0.08516 1.00000
  Te15 Te 0.08516 0.91748 0.35648 1.00000
  Te16 Te 0.41484 0.14352 0.58252 1.00000
  Te17 Te 0.08516 0.16767 0.22868 1.00000
  Te18 Te 0.43899 0.66767 0.08252 1.00000
  Te19 Te 0.83233 0.91484 0.27132 1.00000
  Te20 Te 0.14352 0.41484 0.08252 1.00000
  Te21 Te 0.35648 0.93899 0.77132 1.00000
  Te22 Te 0.58252 0.64352 0.41484 1.00000
  Te23 Te 0.91748 0.83233 0.56101 1.00000
  Te24 Te 0.77132 0.33233 0.91484 1.00000
  Te25 Te 0.41748 0.35648 0.58516 1.00000
  Te26 Te 0.08252 0.16767 0.43899 1.00000
  Te27 Te 0.22868 0.66767 0.08516 1.00000
  Te28 Te 0.16767 0.08516 0.72868 1.00000
  Te29 Te 0.64352 0.06101 0.22868 1.00000
  Te30 Te 0.85648 0.58516 0.91748 1.00000
  Te31 Te 0.56101 0.33233 0.91748 1.00000
  Te32 Te 0.58516 0.85648 0.41748 1.00000
  Te33 Te 0.91484 0.83233 0.77132 1.00000
  Te34 Te 0.91484 0.08252 0.64352 1.00000
  Te35 Te 0.85648 0.27132 0.43899 1.00000
  Te36 Te 0.16767 0.08252 0.93899 1.00000
  Te37 Te 0.64352 0.58252 0.91484 1.00000
  Te38 Te 0.41748 0.06101 0.33233 1.00000
  Te39 Te 0.27132 0.41484 0.83233 1.00000
  Te40 Te 0.22868 0.56101 0.64352 1.00000
  Te41 Te 0.91748 0.08516 0.85648 1.00000
  Te42 Te 0.66767 0.22868 0.58516 1.00000
  Te43 Te 0.43899 0.77132 0.85648 1.00000
  Te44 Te 0.06101 0.41748 0.83233 1.00000
  Te45 Te 0.41484 0.27132 0.33233 1.00000
  Te46 Te 0.06101 0.64352 0.72868 1.00000
  Te47 Te 0.66767 0.43899 0.58252 1.00000
  Te48 Te 0.27132 0.85648 0.93899 1.00000
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