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Na3Ce2NpTe6

Alexandria ALEX

Alex-ID: agm030229971 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ce2NpTe6
Alex-ID
agm030229971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.42
ų
Cell a
10.2359
Å
Cell b
10.2359
Å
Cell c
9.1545
Å
α angle
76.80
°
β angle
76.80
°
γ angle
25.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ce2NpTe6
Na
3.00 · 25.0%
Ce
2.00 · 16.7%
Np
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.1050
eV/atom
Corrected total energy
-60.8756
eV
Raw total energy
-60.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.2709
Total magnetisation
2.3128
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na4CeNp3Te8 NaCeTe2

Computed at

2024-10-23 17:24:29.713565

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: agm030229971).

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 agm030229971
data_agm030229971
_cell_length_a     10.23586
_cell_length_b     10.23586
_cell_length_c     9.15446
_cell_angle_alpha  76.79666
_cell_angle_beta   76.79666
_cell_angle_gamma  25.70381
_cell_volume       404.41993
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.16697 0.16697 0.66645 1.00000
  Na3 Na 0.83303 0.83303 0.33355 1.00000
  Ce1 Ce 0.16600 0.16600 0.16842 1.00000
  Ce2 Ce 0.83400 0.83400 0.83158 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.66351 0.66351 0.41193 1.00000
  Te2 Te 0.33087 0.33087 0.07771 1.00000
  Te3 Te 0.33649 0.33649 0.58807 1.00000
  Te4 Te 0.99784 0.99784 0.73973 1.00000
  Te5 Te 0.00216 0.00216 0.26027 1.00000
  Te6 Te 0.66913 0.66913 0.92229 1.00000
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