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NaLa2Ti2MnO9

Alexandria ALEX

Alex-ID: agm005244850 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaLa2Ti2MnO9
Alex-ID
agm005244850
Elements
5
Sites
30
Space group
C2 (#5)
Crystal system
monoclinic
Volume
354.59
ų
Cell a
5.4978
Å
Cell b
5.4978
Å
Cell c
13.4976
Å
α angle
90.07
°
β angle
90.07
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa2Ti2MnO9
Na
2.00 · 6.7%
La
4.00 · 13.3%
Ti
4.00 · 13.3%
Mn
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-3.2171
eV/atom
Corrected total energy
-258.0281
eV
Raw total energy
-242.0252
eV

Electronic Structure

Indirect band gap
0.9948
eV
Direct band gap
1.0844
eV
DOS at Fermi level
-0.0343
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D2E9_24_spg143

Decomposition

NaLaTi2O6 LaMn2O5 La2TiO5 NaMnO2 Mn3O4

Computed at

2023-05-15 11:32:47.170078

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: agm005244850).

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 agm005244850
data_agm005244850
_cell_length_a     5.49779
_cell_length_b     5.49779
_cell_length_c     13.49762
_cell_angle_alpha  90.07472
_cell_angle_beta   90.07472
_cell_angle_gamma  60.35997
_cell_volume       354.59114
_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 0.33702 0.32665 0.66692 1.00000
  Na2 Na 0.67335 0.66298 0.33308 1.00000
  La1 La 0.00442 0.99558 0.00000 1.00000
  La2 La 0.98991 0.01009 0.50000 1.00000
  La3 La 0.33287 0.34484 0.16693 1.00000
  La4 La 0.65516 0.66713 0.83307 1.00000
  Ti1 Ti 0.99274 0.99926 0.74851 1.00000
  Ti2 Ti 0.32861 0.33776 0.41629 1.00000
  Ti3 Ti 0.66224 0.67139 0.58371 1.00000
  Ti4 Ti 0.00074 0.00726 0.25149 1.00000
  Mn1 Mn 0.66909 0.66781 0.08436 1.00000
  Mn2 Mn 0.33219 0.33091 0.91564 1.00000
  O1 O 0.81118 0.30808 0.65407 1.00000
  O2 O 0.42685 0.57315 0.50000 1.00000
  O3 O 0.97715 0.47166 0.48856 1.00000
  O4 O 0.35683 0.85483 0.67921 1.00000
  O5 O 0.14517 0.64317 0.32079 1.00000
  O6 O 0.89883 0.76656 0.66583 1.00000
  O7 O 0.77152 0.91378 0.16131 1.00000
  O8 O 0.52834 0.02285 0.51144 1.00000
  O9 O 0.30702 0.81331 0.15329 1.00000
  O10 O 0.69192 0.18882 0.34593 1.00000
  O11 O 0.47727 0.96191 0.98438 1.00000
  O12 O 0.23344 0.10117 0.33417 1.00000
  O13 O 0.08622 0.22848 0.83869 1.00000
  O14 O 0.86474 0.35445 0.17668 1.00000
  O15 O 0.64555 0.13526 0.82332 1.00000
  O16 O 0.03809 0.52273 0.01562 1.00000
  O17 O 0.57485 0.42515 0.00000 1.00000
  O18 O 0.18669 0.69298 0.84671 1.00000
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