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NaLiHo2Ti4O12

Alexandria ALEX

Alex-ID: agm011316004 · Space group: Pm (#6)

Basic Information

Formula
NaLiHo2Ti4O12
Alex-ID
agm011316004
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
224.04
ų
Cell a
5.3422
Å
Cell b
5.5485
Å
Cell c
7.5604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiHo2Ti4O12
Na
1.00 · 5.0%
Li
1.00 · 5.0%
Ho
2.00 · 10.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-3.4670
eV/atom
Corrected total energy
-172.8071
eV
Raw total energy
-164.3796
eV

Electronic Structure

Indirect band gap
2.6312
eV
Direct band gap
2.7313
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_12_spg1

Decomposition

Ho2Ti2O7 Li2TiO3 NaHoTi2O6 Li4Ti5O12

Computed at

2024-04-22 17:30:24.478770

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: agm011316004).

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 agm011316004
data_agm011316004
_cell_length_a     5.34216
_cell_length_b     5.54853
_cell_length_c     7.56036
_cell_angle_alpha  90.00120
_cell_angle_beta   90.00159
_cell_angle_gamma  91.24798
_cell_volume       224.04434
_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 0.51674 0.94873 0.76244 1.00000
  Li1 Li 0.52185 0.91409 0.26256 1.00000
  Ho1 Ho 0.99047 0.44530 0.76251 1.00000
  Ho2 Ho 0.01137 0.56433 0.26250 1.00000
  Ti1 Ti 0.01642 0.99612 0.01638 1.00000
  Ti2 Ti 0.50876 0.48100 0.00899 1.00000
  Ti3 Ti 0.50878 0.48097 0.51598 1.00000
  Ti4 Ti 0.01645 0.99612 0.50864 1.00000
  O1 O 0.70483 0.22841 0.56768 1.00000
  O2 O 0.89150 0.97643 0.26251 1.00000
  O3 O 0.80699 0.70210 0.96934 1.00000
  O4 O 0.28189 0.80603 0.07290 1.00000
  O5 O 0.80701 0.70208 0.55565 1.00000
  O6 O 0.40126 0.53626 0.76249 1.00000
  O7 O 0.58777 0.50239 0.26249 1.00000
  O8 O 0.18013 0.32365 0.47456 1.00000
  O9 O 0.70478 0.22843 0.95729 1.00000
  O10 O 0.18007 0.32371 0.05041 1.00000
  O11 O 0.08102 0.03786 0.76250 1.00000
  O12 O 0.28191 0.80598 0.45215 1.00000
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