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NdH7(PtAu)2

Alexandria ALEX

Alex-ID: agm006450366 · Space group: Imm2 (#44)

Basic Information

Formula
NdH7(PtAu)2
Alex-ID
agm006450366
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
130.60
ų
Cell a
7.3778
Å
Cell b
7.3778
Å
Cell c
7.3778
Å
α angle
151.51
°
β angle
136.75
°
γ angle
52.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH7(PtAu)2
Nd
1.00 · 8.3%
H
7.00 · 58.3%
Pt
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.2165
eV/atom
Corrected total energy
-48.7797
eV
Raw total energy
-48.7797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0920
eV
DOS at Fermi level
2.2927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

NdH7Pt2 Au

Computed at

2024-02-29 04:48:34.589434

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: agm006450366).

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 agm006450366
data_agm006450366
_cell_length_a     7.37777
_cell_length_b     7.37777
_cell_length_c     7.37777
_cell_angle_alpha  151.50634
_cell_angle_beta   136.74816
_cell_angle_gamma  52.61132
_cell_volume       130.60480
_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 0.45113 0.50000 0.95113 1.00000
  H1 H 0.74668 0.09782 0.64886 1.00000
  H2 H 0.69923 0.75943 0.93980 1.00000
  H3 H 0.86391 0.39470 0.46921 1.00000
  H4 H 0.55104 0.90218 0.64886 1.00000
  H5 H 0.18037 0.24057 0.93980 1.00000
  H6 H 0.07450 0.60530 0.46921 1.00000
  H7 H 0.15069 0.00000 0.15069 1.00000
  Pt1 Pt 0.07716 0.11007 0.96710 1.00000
  Pt2 Pt 0.85703 0.88993 0.96710 1.00000
  Au1 Au 0.62839 0.20411 0.42429 1.00000
  Au2 Au 0.22018 0.79589 0.42429 1.00000
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