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NdTiFe11H

Alexandria ALEX

Alex-ID: agm005238602 · Space group: Imm2 (#44)

Basic Information

Formula
NdTiFe11H
Alex-ID
agm005238602
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
172.90
ų
Cell a
4.7602
Å
Cell b
6.4797
Å
Cell c
6.4797
Å
α angle
97.56
°
β angle
111.55
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTiFe11H
Nd
1.00 · 7.1%
Ti
1.00 · 7.1%
Fe
11.00 · 78.6%
H
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.0752
eV/atom
Corrected total energy
-110.0496
eV
Raw total energy
-110.0496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.2696
Total magnetisation
21.1595
μB

Additional Information

Prototype ID

ABCD11_2_spg44

Decomposition

TiFe2 NdH2 Nd Fe

Computed at

2024-10-05 16:46:32

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: agm005238602).

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 agm005238602
data_agm005238602
_cell_length_a     4.76025
_cell_length_b     6.47969
_cell_length_c     6.47971
_cell_angle_alpha  97.55554
_cell_angle_beta   111.55063
_cell_angle_gamma  68.44977
_cell_volume       172.89792
_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 0.00519 0.99481 0.00519 1.00000
  Ti1 Ti 0.63094 0.36906 0.63094 1.00000
  Fe1 Fe 0.73210 0.76790 0.23210 1.00000
  Fe2 Fe 0.27109 0.22891 0.77109 1.00000
  Fe3 Fe 0.49820 0.77703 0.77343 1.00000
  Fe4 Fe 0.49820 0.22657 0.22297 1.00000
  Fe5 Fe 0.50038 0.99791 0.49953 1.00000
  Fe6 Fe 0.00124 0.99791 0.49953 1.00000
  Fe7 Fe 0.50038 0.50047 0.00209 1.00000
  Fe8 Fe 0.00124 0.50047 0.00209 1.00000
  Fe9 Fe 0.35626 0.64374 0.35626 1.00000
  Fe10 Fe 0.99997 0.35858 0.35852 1.00000
  Fe11 Fe 0.99997 0.64148 0.64142 1.00000
  H1 H 0.50485 0.99515 0.00485 1.00000
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