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NaYTi2(GeO5)2

Alexandria ALEX

Alex-ID: agm011127017 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaYTi2(GeO5)2
Alex-ID
agm011127017
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
200.80
ų
Cell a
5.6121
Å
Cell b
5.6121
Å
Cell c
7.2419
Å
α angle
75.62
°
β angle
104.38
°
γ angle
74.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaYTi2(GeO5)2
Na
1.00 · 6.3%
Y
1.00 · 6.3%
Ti
2.00 · 12.5%
Ge
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.9692
eV/atom
Corrected total energy
-129.8957
eV
Raw total energy
-122.8728
eV

Electronic Structure

Indirect band gap
2.7418
eV
Direct band gap
2.8192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E10_35_spg5

Decomposition

Y2Ti2GeO9 Na2Ti2Ge2O9 Na4Ge9O20 TiO2

Computed at

2024-12-08 19:51:58

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: agm011127017).

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 agm011127017
data_agm011127017
_cell_length_a     5.61211
_cell_length_b     5.61211
_cell_length_c     7.24190
_cell_angle_alpha  75.61844
_cell_angle_beta   104.38156
_cell_angle_gamma  74.75353
_cell_volume       200.79879
_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 0.82354 0.82354 0.00000 1.00000
  Y1 Y 0.17827 0.17827 0.50000 1.00000
  Ti1 Ti 0.50532 0.49825 0.75268 1.00000
  Ti2 Ti 0.49825 0.50532 0.24732 1.00000
  Ge1 Ge 0.82172 0.82172 0.50000 1.00000
  Ge2 Ge 0.17807 0.17807 0.00000 1.00000
  O1 O 0.42900 0.42900 0.50000 1.00000
  O2 O 0.55740 0.55740 0.00000 1.00000
  O3 O 0.58514 0.82696 0.62407 1.00000
  O4 O 0.82696 0.58514 0.37593 1.00000
  O5 O 0.36015 0.20669 0.83207 1.00000
  O6 O 0.20669 0.36015 0.16793 1.00000
  O7 O 0.77340 0.13641 0.33573 1.00000
  O8 O 0.13641 0.77340 0.66427 1.00000
  O9 O 0.26239 0.85831 0.16738 1.00000
  O10 O 0.85831 0.26239 0.83262 1.00000
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