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NdTi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007399503 · Space group: C2/m (#12)

Basic Information

Formula
NdTi(H4Pt)2
Alex-ID
agm007399503
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.69
ų
Cell a
4.9973
Å
Cell b
4.9973
Å
Cell c
5.9848
Å
α angle
69.02
°
β angle
69.02
°
γ angle
51.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTi(H4Pt)2
Nd
1.00 · 8.3%
Ti
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-55.3023
eV
Raw total energy
-55.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_988_spg12

Decomposition

NdH5Pt TiH2 TiPt3 H2

Computed at

2024-02-09 14:13:37

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: agm007399503).

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 agm007399503
data_agm007399503
_cell_length_a     4.99726
_cell_length_b     4.99726
_cell_length_c     5.98479
_cell_angle_alpha  69.01779
_cell_angle_beta   69.01779
_cell_angle_gamma  51.75904
_cell_volume       107.68733
_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 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  H1 H 0.05915 0.05915 0.58421 1.00000
  H2 H 0.44852 0.44852 0.19699 1.00000
  H3 H 0.94085 0.94085 0.41579 1.00000
  H4 H 0.44752 0.89507 0.21012 1.00000
  H5 H 0.55248 0.10493 0.78988 1.00000
  H6 H 0.89507 0.44752 0.21012 1.00000
  H7 H 0.10493 0.55248 0.78988 1.00000
  H8 H 0.55148 0.55148 0.80301 1.00000
  Pt1 Pt 0.23725 0.23725 0.36112 1.00000
  Pt2 Pt 0.76275 0.76275 0.63888 1.00000
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