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Li2Zr2NpTe6

Alexandria ALEX

Alex-ID: agm004587553 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zr2NpTe6
Alex-ID
agm004587553
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.15
ų
Cell a
7.1705
Å
Cell b
7.1705
Å
Cell c
7.5254
Å
α angle
98.99
°
β angle
98.99
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr2NpTe6
Li
2.00 · 18.2%
Zr
2.00 · 18.2%
Np
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.8522
eV/atom
Corrected total energy
-62.0893
eV
Raw total energy
-62.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
11.9401
Total magnetisation
4.7736
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li(ZrTe2)2 Li(ZrTe2)4 Np3Te4 Li2Te

Computed at

2022-06-24 03:21:18.759954

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: agm004587553).

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 agm004587553
data_agm004587553
_cell_length_a     7.17047
_cell_length_b     7.17047
_cell_length_c     7.52537
_cell_angle_alpha  98.99423
_cell_angle_beta   98.99423
_cell_angle_gamma  120.03704
_cell_volume       318.14529
_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
  Li1 Li 0.83733 0.16267 0.00000 1.00000
  Li2 Li 0.16267 0.83733 0.00000 1.00000
  Zr1 Zr 0.33401 0.66599 0.50000 1.00000
  Zr2 Zr 0.66599 0.33401 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.73439 0.73439 0.75229 1.00000
  Te2 Te 0.08349 0.42931 0.75160 1.00000
  Te3 Te 0.26561 0.26561 0.24771 1.00000
  Te4 Te 0.42931 0.08349 0.75160 1.00000
  Te5 Te 0.91651 0.57069 0.24840 1.00000
  Te6 Te 0.57069 0.91651 0.24840 1.00000
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