TeP2(N2O7)2

Alexandria ALEX

Alex-ID: agm005243390 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

TeP2(N2O7)2

Alex-ID

agm005243390

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

345.23

Å³

Cell a

5.2718

Cell b

7.6153

Cell c

10.0590

α angle

92.11

β angle

96.75

γ angle

119.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TeP2(N2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.1645

eV/atom

Formation energy

-1.3205

eV/atom

Corrected total energy

-142.9171

Raw total energy

-133.0850

Electronic Structure

Indirect band gap

0.9277

Direct band gap

0.9277

DOS at Fermi level

-0.0853

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D14_36_spg2

Decomposition

TeP2O7 N2O NO2

Computed at

2023-05-08 22:29:22.679333

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: agm005243390).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243390
data_agm005243390
_cell_length_a     5.27185
_cell_length_b     7.61527
_cell_length_c     10.05904
_cell_angle_alpha  92.11144
_cell_angle_beta   96.74797
_cell_angle_gamma  119.98051
_cell_volume       345.22727
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  P1 P 0.59162 0.07414 0.20023 1.00000
  P2 P 0.40838 0.92586 0.79977 1.00000
  N1 N 0.79007 0.65640 0.20338 1.00000
  N2 N 0.20993 0.34360 0.79662 1.00000
  N3 N 0.12883 0.42131 0.31975 1.00000
  N4 N 0.87117 0.57869 0.68025 1.00000
  O1 O 0.44591 0.85604 0.22150 1.00000
  O2 O 0.55409 0.14396 0.77850 1.00000
  O3 O 0.89476 0.77520 0.30258 1.00000
  O4 O 0.10524 0.22480 0.69742 1.00000
  O5 O 0.77690 0.22789 0.33203 1.00000
  O6 O 0.22310 0.77211 0.66797 1.00000
  O7 O 0.24309 0.50626 0.42481 1.00000
  O8 O 0.75691 0.49374 0.57519 1.00000
  O9 O 0.20992 0.30123 0.91876 1.00000
  O10 O 0.79008 0.69877 0.08124 1.00000
  O11 O 0.36559 0.14885 0.14767 1.00000
  O12 O 0.63441 0.85115 0.85233 1.00000
  O13 O 0.81427 0.13991 0.09274 1.00000
  O14 O 0.18573 0.86009 0.90726 1.00000

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