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Na3Pr(BiTe3)2

Alexandria ALEX

Alex-ID: agm016239772 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pr(BiTe3)2
Alex-ID
agm016239772
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.71
ų
Cell a
10.2926
Å
Cell b
10.2926
Å
Cell c
9.2680
Å
α angle
75.70
°
β angle
75.70
°
γ angle
25.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pr(BiTe3)2
Na
3.00 · 25.0%
Pr
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.8000
eV/atom
Corrected total energy
-44.9531
eV
Raw total energy
-44.9531
eV

Electronic Structure

Indirect band gap
1.4456
eV
Direct band gap
1.5144
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaPrTe2 NaBiTe2

Computed at

2024-11-02 02:49:35.862787

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: agm016239772).

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 agm016239772
data_agm016239772
_cell_length_a     10.29262
_cell_length_b     10.29262
_cell_length_c     9.26801
_cell_angle_alpha  75.70472
_cell_angle_beta   75.70472
_cell_angle_gamma  25.41900
_cell_volume       407.71288
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16844 0.16844 0.16605 1.00000
  Na3 Na 0.83156 0.83156 0.83395 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.16741 0.16741 0.66567 1.00000
  Bi2 Bi 0.83259 0.83259 0.33433 1.00000
  Te1 Te 0.66574 0.66574 0.90765 1.00000
  Te2 Te 0.32913 0.32913 0.57486 1.00000
  Te3 Te 0.33426 0.33426 0.09235 1.00000
  Te4 Te 0.99732 0.99732 0.24712 1.00000
  Te5 Te 0.00268 0.00268 0.75288 1.00000
  Te6 Te 0.67087 0.67087 0.42514 1.00000
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