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NdTi(HO3)2

Alexandria ALEX

Alex-ID: agm007485597 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NdTi(HO3)2
Alex-ID
agm007485597
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.47
ų
Cell a
4.8064
Å
Cell b
5.1974
Å
Cell c
6.1502
Å
α angle
65.56
°
β angle
66.48
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTi(HO3)2
Nd
1.00 · 10.0%
Ti
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2232
eV/atom
Formation energy
-2.3129
eV/atom
Corrected total energy
-72.0253
eV
Raw total energy
-67.8116
eV

Electronic Structure

Indirect band gap
0.1261
eV
Direct band gap
0.1628
eV
DOS at Fermi level
0.8325
Total magnetisation
1.0288
μB

Additional Information

Prototype ID

ABC2D6_294_spg1

Decomposition

Nd3TiH3O8 TiO4 NdO2 H2O

Computed at

2024-08-26 05:17:10.377167

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: agm007485597).

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 agm007485597
data_agm007485597
_cell_length_a     4.80639
_cell_length_b     5.19740
_cell_length_c     6.15023
_cell_angle_alpha  65.56167
_cell_angle_beta   66.47700
_cell_angle_gamma  62.05295
_cell_volume       119.46970
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  H1 H 0.83022 0.07361 0.32555 1.00000
  H2 H 0.16978 0.92639 0.67445 1.00000
  O1 O 0.39424 0.43897 0.59712 1.00000
  O2 O 0.60576 0.56103 0.40288 1.00000
  O3 O 0.25653 0.32668 0.24147 1.00000
  O4 O 0.97704 0.90659 0.25173 1.00000
  O5 O 0.02296 0.09341 0.74827 1.00000
  O6 O 0.74347 0.67332 0.75853 1.00000
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