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HEAS Data Platform · Materials Science Database

LiPm2NiO5

Alexandria ALEX

Alex-ID: agm005145272 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiPm2NiO5
Alex-ID
agm005145272
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
247.44
ų
Cell a
5.5560
Å
Cell b
6.6735
Å
Cell c
6.6735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2NiO5
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2642
eV/atom
Formation energy
-2.4743
eV/atom
Corrected total energy
-128.5170
eV
Raw total energy
-117.1661
eV

Electronic Structure

Indirect band gap
0.9888
eV
Direct band gap
1.0957
eV
DOS at Fermi level
-0.0125
Total magnetisation
2.0106
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

LiNiO2 Pm2O3

Computed at

2023-01-09 14:42:46.987745

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: agm005145272).

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 agm005145272
data_agm005145272
_cell_length_a     5.55602
_cell_length_b     6.67347
_cell_length_c     6.67347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.43885
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.67737 0.17737 1.00000
  Pm2 Pm 0.50000 0.17737 0.32263 1.00000
  Pm3 Pm 0.50000 0.82263 0.67737 1.00000
  Pm4 Pm 0.50000 0.32263 0.82263 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.23884 0.13219 0.63219 1.00000
  O4 O 0.23884 0.86781 0.36781 1.00000
  O5 O 0.23884 0.36781 0.13219 1.00000
  O6 O 0.23884 0.63219 0.86781 1.00000
  O7 O 0.76116 0.13219 0.63219 1.00000
  O8 O 0.76116 0.63219 0.86781 1.00000
  O9 O 0.76116 0.86781 0.36781 1.00000
  O10 O 0.76116 0.36781 0.13219 1.00000
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