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Np3Te2P

Alexandria ALEX

Alex-ID: agm017447023 · Space group: C2/m (#12)

Basic Information

Formula
Np3Te2P
Alex-ID
agm017447023
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.62
ų
Cell a
7.3879
Å
Cell b
7.3879
Å
Cell c
7.3750
Å
α angle
80.34
°
β angle
99.66
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Te2P
Np
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.6695
eV/atom
Corrected total energy
-109.0649
eV
Raw total energy
-109.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
55.0444
Total magnetisation
26.2413
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Np3Te4 Np2P NpP

Computed at

2025-04-14 06:11:47

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: agm017447023).

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 agm017447023
data_agm017447023
_cell_length_a     7.38785
_cell_length_b     7.38785
_cell_length_c     7.37501
_cell_angle_alpha  80.33726
_cell_angle_beta   99.66274
_cell_angle_gamma  59.80821
_cell_volume       327.61508
_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 0.07589 0.56735 0.72523 1.00000
  Np2 Np 0.28898 0.71102 0.28747 1.00000
  Np3 Np 0.92411 0.43265 0.27477 1.00000
  Np4 Np 0.56735 0.07589 0.27477 1.00000
  Np5 Np 0.43265 0.92411 0.72523 1.00000
  Np6 Np 0.71102 0.28898 0.71253 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84418 0.84418 0.00000 1.00000
  Te4 Te 0.15582 0.15582 0.00000 1.00000
  P1 P 0.33020 0.33020 0.50000 1.00000
  P2 P 0.66980 0.66980 0.50000 1.00000
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