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NdAg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007408124 · Space group: P-1 (#2)

Basic Information

Formula
NdAg(H4Pt)2
Alex-ID
agm007408124
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.14
ų
Cell a
4.5352
Å
Cell b
4.7145
Å
Cell c
7.1519
Å
α angle
82.63
°
β angle
107.34
°
γ angle
116.93
°

Composition

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

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3089
eV/atom
Corrected total energy
-49.4240
eV
Raw total energy
-49.4240
eV

Electronic Structure

Indirect band gap
0.6252
eV
Direct band gap
1.1530
eV
DOS at Fermi level
-0.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

NdH5Pt Nd(H3Pt)4 H2 Ag

Computed at

2024-12-21 14:39:52

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: agm007408124).

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 agm007408124
data_agm007408124
_cell_length_a     4.53524
_cell_length_b     4.71450
_cell_length_c     7.15192
_cell_angle_alpha  82.63079
_cell_angle_beta   107.33697
_cell_angle_gamma  116.92720
_cell_volume       130.14084
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91150 0.97600 0.34698 1.00000
  H2 H 0.34210 0.78076 0.16955 1.00000
  H3 H 0.08850 0.02400 0.65302 1.00000
  H4 H 0.94340 0.50245 0.32473 1.00000
  H5 H 0.05660 0.49755 0.67527 1.00000
  H6 H 0.40992 0.33803 0.14888 1.00000
  H7 H 0.59008 0.66197 0.85112 1.00000
  H8 H 0.65790 0.21924 0.83045 1.00000
  Pt1 Pt 0.64763 0.13759 0.25302 1.00000
  Pt2 Pt 0.35237 0.86241 0.74698 1.00000
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