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Na(Ac3Te4)2

Alexandria ALEX

Alex-ID: agm005997694 · Space group: Fm-3m (#225)

Basic Information

Formula
Na(Ac3Te4)2
Alex-ID
agm005997694
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
592.99
ų
Cell a
9.4302
Å
Cell b
9.4302
Å
Cell c
9.4302
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ac3Te4)2
Na
1.00 · 6.7%
Ac
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.4818
eV/atom
Corrected total energy
-73.3302
eV
Raw total energy
-73.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

NaAc3Te4 NaAc5Te8 AcTe

Computed at

2023-08-31 08:36:18.128119

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: agm005997694).

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 agm005997694
data_agm005997694
_cell_length_a     9.43020
_cell_length_b     9.43020
_cell_length_c     9.43020
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       592.98969
_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 0.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Ac5 Ac 0.00000 0.50000 0.00000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.75093 0.24907 0.24907 1.00000
  Te4 Te 0.24907 0.75093 0.75093 1.00000
  Te5 Te 0.24907 0.24907 0.75093 1.00000
  Te6 Te 0.75093 0.75093 0.24907 1.00000
  Te7 Te 0.75093 0.24907 0.75093 1.00000
  Te8 Te 0.24907 0.75093 0.24907 1.00000
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