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NaCeAgTe4

Alexandria ALEX

Alex-ID: agm005247944 · Space group: P4/nmm (#129)

Basic Information

Formula
NaCeAgTe4
Alex-ID
agm005247944
Elements
4
Sites
14
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
409.52
ų
Cell a
4.4473
Å
Cell b
4.4473
Å
Cell c
20.7057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCeAgTe4
Na
2.00 · 14.3%
Ce
2.00 · 14.3%
Ag
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.7870
eV/atom
Corrected total energy
-56.3596
eV
Raw total energy
-56.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5971
Total magnetisation
1.3326
μB

Additional Information

Prototype ID

ABCD4_175_spg129

Decomposition

NaAgTe CeTe3

Computed at

2023-05-06 17:53:23.789945

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: agm005247944).

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 agm005247944
data_agm005247944
_cell_length_a     4.44726
_cell_length_b     4.44726
_cell_length_c     20.70568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.51923
_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 0.00000 0.50000 0.13430 1.00000
  Na2 Na 0.50000 0.00000 0.86570 1.00000
  Ce1 Ce 0.00000 0.50000 0.60145 1.00000
  Ce2 Ce 0.50000 0.00000 0.39855 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.28099 1.00000
  Te2 Te 0.50000 0.50000 0.71901 1.00000
  Te3 Te 0.00000 0.50000 0.44265 1.00000
  Te4 Te 0.50000 0.00000 0.55735 1.00000
  Te5 Te 0.00000 0.00000 0.71901 1.00000
  Te6 Te 0.50000 0.50000 0.28099 1.00000
  Te7 Te 0.00000 0.50000 0.90913 1.00000
  Te8 Te 0.50000 0.00000 0.09087 1.00000
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