Navigation

HEAS Data Platform · Materials Science Database

Na2(PaTe2)3

Alexandria ALEX

Alex-ID: agm005603933 · Space group: C2/m (#12)

Basic Information

Formula
Na2(PaTe2)3
Alex-ID
agm005603933
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.46
ų
Cell a
7.4524
Å
Cell b
7.4530
Å
Cell c
8.2541
Å
α angle
81.31
°
β angle
72.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(PaTe2)3
Na
2.00 · 18.2%
Pa
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.8435
eV/atom
Corrected total energy
-59.2623
eV
Raw total energy
-59.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.7965
Total magnetisation
4.9978
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Na2PaTe3 Pa7Te PaTe2

Computed at

2023-06-12 16:59:47.704170

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: agm005603933).

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 agm005603933
data_agm005603933
_cell_length_a     7.45240
_cell_length_b     7.45305
_cell_length_c     8.25406
_cell_angle_alpha  81.30556
_cell_angle_beta   72.40085
_cell_angle_gamma  60.00286
_cell_volume       378.46228
_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 0.16605 0.66790 0.50000 1.00000
  Na2 Na 0.83395 0.33210 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.33206 0.33589 0.00000 1.00000
  Pa3 Pa 0.66794 0.66411 1.00000 1.00000
  Te1 Te 0.41335 0.67066 0.76097 1.00000
  Te2 Te 0.74216 1.00000 0.76300 1.00000
  Te3 Te 0.08402 0.32934 0.76097 1.00000
  Te4 Te 0.25784 0.00000 0.23700 1.00000
  Te5 Te 0.58665 0.32934 0.23903 1.00000
  Te6 Te 0.91598 0.67066 0.23903 1.00000
Get direct link