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NpCu2Te3

Alexandria ALEX

Alex-ID: agm005594939 · Space group: P2_1/m (#11)

Basic Information

Formula
NpCu2Te3
Alex-ID
agm005594939
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
326.44
ų
Cell a
4.1073
Å
Cell b
6.9799
Å
Cell c
11.5446
Å
α angle
99.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu2Te3
Np
2.00 · 16.7%
Cu
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-64.6516
eV
Raw total energy
-64.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.2537
Total magnetisation
6.5654
μB

Additional Information

Prototype ID

AB2C3_169_spg11

Decomposition

NpTe3 Cu

Computed at

2023-08-17 15:13:23.212917

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: agm005594939).

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 agm005594939
data_agm005594939
_cell_length_a     4.10735
_cell_length_b     6.97985
_cell_length_c     11.54457
_cell_angle_alpha  99.48475
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.44325
_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 0.25000 0.67247 0.32148 1.00000
  Np2 Np 0.75000 0.32753 0.67852 1.00000
  Cu1 Cu 0.25000 0.45873 0.91961 1.00000
  Cu2 Cu 0.75000 0.54127 0.08039 1.00000
  Cu3 Cu 0.75000 0.03698 0.42936 1.00000
  Cu4 Cu 0.25000 0.96302 0.57064 1.00000
  Te1 Te 0.75000 0.89841 0.20444 1.00000
  Te2 Te 0.25000 0.10159 0.79556 1.00000
  Te3 Te 0.75000 0.66580 0.87560 1.00000
  Te4 Te 0.25000 0.33420 0.12440 1.00000
  Te5 Te 0.25000 0.27944 0.46289 1.00000
  Te6 Te 0.75000 0.72056 0.53711 1.00000
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