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NaAcTeS

Alexandria ALEX

Alex-ID: agm005203932 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NaAcTeS
Alex-ID
agm005203932
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
254.17
ų
Cell a
4.8578
Å
Cell b
4.8578
Å
Cell c
10.7708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcTeS
Na
2.00 · 25.0%
Ac
2.00 · 25.0%
Te
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-1.6876
eV/atom
Corrected total energy
-38.8936
eV
Raw total energy
-37.5667
eV

Electronic Structure

Indirect band gap
1.8302
eV
Direct band gap
1.8302
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

Ac2TeS2 Na2Te

Computed at

2022-07-10 14:46:10.768741

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: agm005203932).

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 agm005203932
data_agm005203932
_cell_length_a     4.85780
_cell_length_b     4.85780
_cell_length_c     10.77079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.17096
_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 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.50000 0.85341 1.00000
  Ac2 Ac 0.50000 0.00000 0.14659 1.00000
  Te1 Te 0.50000 0.00000 0.68465 1.00000
  Te2 Te 0.00000 0.50000 0.31535 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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