Navigation

HEAS Data Platform · Materials Science Database

NaPr2Te3

Alexandria ALEX

Alex-ID: agm034742949 · Space group: C2/m (#12)

Basic Information

Formula
NaPr2Te3
Alex-ID
agm034742949
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.21
ų
Cell a
10.1891
Å
Cell b
10.1891
Å
Cell c
9.1616
Å
α angle
76.53
°
β angle
103.47
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr2Te3
Na
2.00 · 16.7%
Pr
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.3724
eV/atom
Corrected total energy
-57.0926
eV
Raw total energy
-57.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
3.8938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

NaPrTe2 NaPr3Te4

Computed at

2025-02-05 16:11:20

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: agm034742949).

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 agm034742949
data_agm034742949
_cell_length_a     10.18911
_cell_length_b     10.18911
_cell_length_c     9.16162
_cell_angle_alpha  76.52676
_cell_angle_beta   103.47324
_cell_angle_gamma  154.32164
_cell_volume       400.20611
_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 0.17188 0.82812 0.34751 1.00000
  Na2 Na 0.82812 0.17188 0.65249 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16624 0.83376 0.83887 1.00000
  Pr3 Pr 0.83376 0.16624 0.16113 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.66654 0.33346 0.08957 1.00000
  Te2 Te 0.33511 0.66489 0.40880 1.00000
  Te3 Te 0.33346 0.66654 0.91043 1.00000
  Te4 Te 0.99753 0.00247 0.74884 1.00000
  Te5 Te 0.00247 0.99753 0.25116 1.00000
  Te6 Te 0.66489 0.33511 0.59120 1.00000
Get direct link