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Rb2NdTi2O7

Alexandria ALEX

Alex-ID: agm004590519 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2NdTi2O7
Alex-ID
agm004590519
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.95
ų
Cell a
3.9423
Å
Cell b
3.9423
Å
Cell c
11.6594
Å
α angle
80.27
°
β angle
80.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NdTi2O7
Rb
2.00 · 16.7%
Nd
1.00 · 8.3%
Ti
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-3.0381
eV/atom
Corrected total energy
-93.6625
eV
Raw total energy
-88.7464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4645
Total magnetisation
0.8097
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

RbO4 Rb2Ti2O5 Nd2TiO5 Rb2TiO3

Computed at

2022-06-26 13:25:41.225327

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: agm004590519).

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 agm004590519
data_agm004590519
_cell_length_a     3.94229
_cell_length_b     3.94229
_cell_length_c     11.65944
_cell_angle_alpha  80.26680
_cell_angle_beta   80.26680
_cell_angle_gamma  90.00242
_cell_volume       175.95154
_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
  Rb1 Rb 0.80987 0.80987 0.38013 1.00000
  Rb2 Rb 0.19013 0.19013 0.61987 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.59270 0.59270 0.81494 1.00000
  Ti2 Ti 0.40730 0.40730 0.18506 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.32846 0.32846 0.34280 1.00000
  O3 O 0.67154 0.67154 0.65720 1.00000
  O4 O 0.92302 0.42301 0.15359 1.00000
  O5 O 0.42301 0.92302 0.15359 1.00000
  O6 O 0.57699 0.07698 0.84641 1.00000
  O7 O 0.07698 0.57699 0.84641 1.00000
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