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NaPr(Te2O5)2

Alexandria ALEX

Alex-ID: agm021920373 · Space group: P4_2/nbc (#133)

Alexandria Database API

Basic Information

Formula
NaPr(Te2O5)2
Alex-ID
agm021920373
Elements
4
Sites
64
Space group
P4_2/nbc (#133)
Crystal system
tetragonal
Volume
1,200.22
ų
Cell a
9.3501
Å
Cell b
9.3501
Å
Cell c
13.7285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr(Te2O5)2
Na
4.00 · 6.3%
Pr
4.00 · 6.3%
Te
16.00 · 25.0%
O
40.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9913
eV/atom
Corrected total energy
-400.4487
eV
Raw total energy
-372.3571
eV

Electronic Structure

Indirect band gap
3.0740
eV
Direct band gap
3.0740
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D10_4_spg133

Decomposition

NaPr(Te2O5)2

Computed at

2024-09-05 04:19:19.654560

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: agm021920373).

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 agm021920373
data_agm021920373
_cell_length_a     9.35012
_cell_length_b     9.35012
_cell_length_c     13.72855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1200.21551
_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 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.25000 1.00000
  Pr2 Pr 0.00000 0.50000 0.25000 1.00000
  Pr3 Pr 0.00000 0.50000 0.75000 1.00000
  Pr4 Pr 0.50000 0.00000 0.75000 1.00000
  Te1 Te 0.30272 0.72030 0.12855 1.00000
  Te2 Te 0.19728 0.22030 0.12855 1.00000
  Te3 Te 0.80272 0.77970 0.12855 1.00000
  Te4 Te 0.69728 0.27970 0.12855 1.00000
  Te5 Te 0.72030 0.30272 0.62855 1.00000
  Te6 Te 0.77970 0.80272 0.62855 1.00000
  Te7 Te 0.22030 0.19728 0.62855 1.00000
  Te8 Te 0.27970 0.69728 0.62855 1.00000
  Te9 Te 0.19728 0.77970 0.37145 1.00000
  Te10 Te 0.30272 0.27970 0.37145 1.00000
  Te11 Te 0.69728 0.72030 0.37145 1.00000
  Te12 Te 0.80272 0.22030 0.37145 1.00000
  Te13 Te 0.77970 0.19728 0.87145 1.00000
  Te14 Te 0.72030 0.69728 0.87145 1.00000
  Te15 Te 0.27970 0.30272 0.87145 1.00000
  Te16 Te 0.22030 0.80272 0.87145 1.00000
  O1 O 0.34114 0.91766 0.11885 1.00000
  O2 O 0.15886 0.41766 0.11885 1.00000
  O3 O 0.84114 0.58234 0.11885 1.00000
  O4 O 0.65886 0.08234 0.11885 1.00000
  O5 O 0.91766 0.34114 0.61885 1.00000
  O6 O 0.58234 0.84114 0.61885 1.00000
  O7 O 0.41766 0.15886 0.61885 1.00000
  O8 O 0.08234 0.65886 0.61885 1.00000
  O9 O 0.15886 0.58234 0.38115 1.00000
  O10 O 0.34114 0.08234 0.38115 1.00000
  O11 O 0.65886 0.91766 0.38115 1.00000
  O12 O 0.84114 0.41766 0.38115 1.00000
  O13 O 0.58234 0.15886 0.88115 1.00000
  O14 O 0.91766 0.65886 0.88115 1.00000
  O15 O 0.08234 0.34114 0.88115 1.00000
  O16 O 0.41766 0.84114 0.88115 1.00000
  O17 O 0.12653 0.72502 0.19692 1.00000
  O18 O 0.37347 0.22502 0.19692 1.00000
  O19 O 0.62653 0.77498 0.19692 1.00000
  O20 O 0.87347 0.27498 0.19692 1.00000
  O21 O 0.72502 0.12653 0.69692 1.00000
  O22 O 0.77498 0.62653 0.69692 1.00000
  O23 O 0.22502 0.37347 0.69692 1.00000
  O24 O 0.27498 0.87347 0.69692 1.00000
  O25 O 0.37347 0.77498 0.30308 1.00000
  O26 O 0.12653 0.27498 0.30308 1.00000
  O27 O 0.87347 0.72502 0.30308 1.00000
  O28 O 0.62653 0.22502 0.30308 1.00000
  O29 O 0.77498 0.37347 0.80308 1.00000
  O30 O 0.72502 0.87347 0.80308 1.00000
  O31 O 0.27498 0.12653 0.80308 1.00000
  O32 O 0.22502 0.62653 0.80308 1.00000
  O33 O 0.20269 0.70269 0.00000 1.00000
  O34 O 0.29731 0.20269 0.00000 1.00000
  O35 O 0.70269 0.79731 0.00000 1.00000
  O36 O 0.79731 0.29731 0.00000 1.00000
  O37 O 0.70269 0.20269 0.50000 1.00000
  O38 O 0.79731 0.70269 0.50000 1.00000
  O39 O 0.20269 0.29731 0.50000 1.00000
  O40 O 0.29731 0.79731 0.50000 1.00000
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