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Nd2TiNb9

Alexandria ALEX

Alex-ID: agm044401114 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd2TiNb9
Alex-ID
agm044401114
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.76
ų
Cell a
4.8260
Å
Cell b
4.8260
Å
Cell c
10.1653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TiNb9
Nd
2.00 · 16.7%
Ti
1.00 · 8.3%
Nb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.3208
eV/atom
Formation energy
0.3057
eV/atom
Corrected total energy
-104.3994
eV
Raw total energy
-104.3994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_113_spg123

Decomposition

TiNb7 TiNb11 Nd

Computed at

2024-10-22 23:12:04.777172

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: agm044401114).

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 agm044401114
data_agm044401114
_cell_length_a     4.82605
_cell_length_b     4.82605
_cell_length_c     10.16527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.75677
_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 0.00000 0.00000 0.32136 1.00000
  Nd2 Nd 0.00000 0.00000 0.67864 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.33584 1.00000
  Nb3 Nb 0.50000 0.50000 0.66416 1.00000
  Nb4 Nb 0.50000 0.00000 0.15129 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.00000 0.84871 1.00000
  Nb7 Nb 0.00000 0.50000 0.15129 1.00000
  Nb8 Nb 0.00000 0.50000 0.50000 1.00000
  Nb9 Nb 0.00000 0.50000 0.84871 1.00000
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