Navigation

HEAS Data Platform · Materials Science Database

InNi2Te2(PO2)2

Alexandria ALEX

Alex-ID: agm010702863 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
InNi2Te2(PO2)2
Alex-ID
agm010702863
Elements
5
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.29
ų
Cell a
3.7964
Å
Cell b
4.4401
Å
Cell c
12.0527
Å
α angle
89.71
°
β angle
100.35
°
γ angle
97.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNi2Te2(PO2)2
In
1.00 · 9.1%
Ni
2.00 · 18.2%
Te
2.00 · 18.2%
P
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6627
eV/atom
Formation energy
-0.8440
eV/atom
Corrected total energy
-60.5573
eV
Raw total energy
-53.4201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
1.8032
Total magnetisation
2.1483
μB

Additional Information

Prototype ID

AB2C2D2E4_12_spg5

Decomposition

In(PO3)3 InPO4 In7Te10 NiTe2 Ni2P

Computed at

2024-03-07 14:09:54.033557

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: agm010702863).

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 agm010702863
data_agm010702863
_cell_length_a     3.79636
_cell_length_b     4.44007
_cell_length_c     12.05272
_cell_angle_alpha  89.71231
_cell_angle_beta   100.35425
_cell_angle_gamma  97.11081
_cell_volume       198.28539
_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
  In1 In 0.99963 0.99954 1.00000 1.00000
  Ni1 Ni 0.71164 0.28095 0.51937 1.00000
  Ni2 Ni 0.28848 0.72126 0.48066 1.00000
  Te1 Te 0.87522 0.79618 0.63596 1.00000
  Te2 Te 0.12480 0.20560 0.36414 1.00000
  P1 P 0.28331 0.52916 0.82512 1.00000
  P2 P 0.71597 0.46995 0.17466 1.00000
  O1 O 0.02257 0.65323 0.12046 1.00000
  O2 O 0.41481 0.81287 0.91137 1.00000
  O3 O 0.58434 0.18545 0.08872 1.00000
  O4 O 0.97688 0.34476 0.87904 1.00000
Get direct link