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Na4Mn2Ni3O10

Alexandria ALEX

Alex-ID: agm009337647 · Space group: P-1 (#2)

Basic Information

Formula
Na4Mn2Ni3O10
Alex-ID
agm009337647
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.71
ų
Cell a
5.3462
Å
Cell b
5.3604
Å
Cell c
7.8861
Å
α angle
70.80
°
β angle
70.68
°
γ angle
79.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Mn2Ni3O10
Na
4.00 · 21.1%
Mn
2.00 · 10.5%
Ni
3.00 · 15.8%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-1.4502
eV/atom
Corrected total energy
-118.1032
eV
Raw total energy
-101.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
5.7026
Total magnetisation
9.9989
μB

Additional Information

Prototype ID

A2B3C4D10_2_spg2

Decomposition

Na2Mn2NiO6 NaO4 Na5Mn2Ni3O10 NiO

Computed at

2024-05-14 20:44:06.260626

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: agm009337647).

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 agm009337647
data_agm009337647
_cell_length_a     5.34621
_cell_length_b     5.36043
_cell_length_c     7.88611
_cell_angle_alpha  70.79997
_cell_angle_beta   70.67582
_cell_angle_gamma  79.48374
_cell_volume       200.71495
_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
  Na1 Na 0.23175 0.47688 0.59383 1.00000
  Na2 Na 0.76825 0.52312 0.40617 1.00000
  Na3 Na 0.40101 0.47841 0.21097 1.00000
  Na4 Na 0.59899 0.52159 0.78903 1.00000
  Mn1 Mn 0.09918 0.00355 0.30244 1.00000
  Mn2 Mn 0.90082 0.99645 0.69756 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.29581 0.99212 0.90349 1.00000
  Ni3 Ni 0.70419 0.00788 0.09651 1.00000
  O1 O 0.05207 0.78820 0.14454 1.00000
  O2 O 0.94793 0.21180 0.85546 1.00000
  O3 O 0.10152 0.20979 0.46170 1.00000
  O4 O 0.89848 0.79021 0.53830 1.00000
  O5 O 0.31002 0.22903 0.05547 1.00000
  O6 O 0.68998 0.77097 0.94453 1.00000
  O7 O 0.20023 0.75794 0.78075 1.00000
  O8 O 0.79977 0.24206 0.21925 1.00000
  O9 O 0.43028 0.81610 0.31681 1.00000
  O10 O 0.56972 0.18390 0.68319 1.00000
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