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Pr4Ni4TeSe3O4

Alexandria ALEX

Alex-ID: agm011005293 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Pr4Ni4TeSe3O4
Alex-ID
agm011005293
Elements
5
Sites
16
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
302.52
ų
Cell a
5.7568
Å
Cell b
5.7568
Å
Cell c
9.1283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ni4TeSe3O4
Pr
4.00 · 25.0%
Ni
4.00 · 25.0%
Te
1.00 · 6.3%
Se
3.00 · 18.8%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4497
eV/atom
Formation energy
-1.6537
eV/atom
Corrected total energy
-102.1769
eV
Raw total energy
-90.7117
eV

Electronic Structure

Indirect band gap
0.7174
eV
Direct band gap
0.7964
eV
DOS at Fermi level
-0.2027
Total magnetisation
4.0205
μB

Additional Information

Prototype ID

AB3C4D4E4_11_spg99

Decomposition

Pr2SeO2 Ni3Te2 Ni3Se2 Ni

Computed at

2024-03-07 11:09:49.441671

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: agm011005293).

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 agm011005293
data_agm011005293
_cell_length_a     5.75682
_cell_length_b     5.75682
_cell_length_c     9.12827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.51959
_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
  Pr1 Pr 0.00000 0.00000 0.85949 1.00000
  Pr2 Pr 0.50000 0.50000 0.85949 1.00000
  Pr3 Pr 0.50000 0.00000 0.12359 1.00000
  Pr4 Pr 0.00000 0.50000 0.12359 1.00000
  Ni1 Ni 0.73846 0.26154 0.50872 1.00000
  Ni2 Ni 0.26154 0.73846 0.50872 1.00000
  Ni3 Ni 0.73846 0.73846 0.50872 1.00000
  Ni4 Ni 0.26154 0.26154 0.50872 1.00000
  Te1 Te 0.00000 0.00000 0.33125 1.00000
  Se1 Se 0.50000 0.50000 0.32435 1.00000
  Se2 Se 0.50000 0.00000 0.67944 1.00000
  Se3 Se 0.00000 0.50000 0.67944 1.00000
  O1 O 0.74966 0.25034 0.99287 1.00000
  O2 O 0.25034 0.74966 0.99287 1.00000
  O3 O 0.74966 0.74966 0.99287 1.00000
  O4 O 0.25034 0.25034 0.99287 1.00000
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