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HEAS Data Platform · Materials Science Database

KRe2NiO8

Alexandria ALEX

Alex-ID: agm004874751 · Space group: C2/m (#12)

Basic Information

Formula
KRe2NiO8
Alex-ID
agm004874751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.79
ų
Cell a
5.6300
Å
Cell b
6.7787
Å
Cell c
7.3715
Å
α angle
62.60
°
β angle
67.55
°
γ angle
65.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRe2NiO8
K
1.00 · 8.3%
Re
2.00 · 16.7%
Ni
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-1.9374
eV/atom
Corrected total energy
-94.6968
eV
Raw total energy
-86.9145
eV

Electronic Structure

Indirect band gap
1.4386
eV
Direct band gap
1.4739
eV
DOS at Fermi level
-0.0003
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_514_spg12

Decomposition

Re2NiO8 KReO4 Ni

Computed at

2023-01-03 17:20:10.514286

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: agm004874751).

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 agm004874751
data_agm004874751
_cell_length_a     5.63003
_cell_length_b     6.77873
_cell_length_c     7.37152
_cell_angle_alpha  62.60102
_cell_angle_beta   67.55000
_cell_angle_gamma  65.46356
_cell_volume       220.78653
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.30460 0.22648 0.16432 1.00000
  Re2 Re 0.69540 0.77352 0.83568 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85486 0.64558 0.64471 1.00000
  O2 O 0.67651 0.55911 0.08788 1.00000
  O3 O 0.14514 0.35442 0.35529 1.00000
  O4 O 0.32349 0.44089 0.91212 1.00000
  O5 O 0.63104 0.04574 0.19559 1.00000
  O6 O 0.36896 0.95426 0.80441 1.00000
  O7 O 0.12762 0.04574 0.19559 1.00000
  O8 O 0.87238 0.95426 0.80441 1.00000
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