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NdTa(H3Pt)2

Alexandria ALEX

Alex-ID: agm007677767 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdTa(H3Pt)2
Alex-ID
agm007677767
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.92
ų
Cell a
5.9253
Å
Cell b
5.9253
Å
Cell c
5.9253
Å
α angle
46.78
°
β angle
46.78
°
γ angle
46.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTa(H3Pt)2
Nd
1.00 · 10.0%
Ta
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.4501
eV/atom
Corrected total energy
-52.7403
eV
Raw total energy
-52.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
3.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

NdH5Pt TaH2 TaPt2

Computed at

2024-03-05 17:16:44.088356

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: agm007677767).

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 agm007677767
data_agm007677767
_cell_length_a     5.92525
_cell_length_b     5.92525
_cell_length_c     5.92525
_cell_angle_alpha  46.77604
_cell_angle_beta   46.77604
_cell_angle_gamma  46.77604
_cell_volume       100.92119
_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
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  H1 H 0.54716 0.54716 0.10639 1.00000
  H2 H 0.54716 0.10639 0.54716 1.00000
  H3 H 0.89361 0.45284 0.45284 1.00000
  H4 H 0.45284 0.45284 0.89361 1.00000
  H5 H 0.45284 0.89361 0.45284 1.00000
  H6 H 0.10639 0.54716 0.54716 1.00000
  Pt1 Pt 0.79442 0.79442 0.79442 1.00000
  Pt2 Pt 0.20558 0.20558 0.20558 1.00000
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