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NdCo(H4Pt)2

Alexandria ALEX

Alex-ID: agm007307546 · Space group: P-1 (#2)

Basic Information

Formula
NdCo(H4Pt)2
Alex-ID
agm007307546
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.87
ų
Cell a
4.3844
Å
Cell b
4.5987
Å
Cell c
6.1819
Å
α angle
82.18
°
β angle
84.34
°
γ angle
62.94
°

Composition

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

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-53.1208
eV
Raw total energy
-53.1208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
1.7549
Total magnetisation
0.3756
μB

Additional Information

Prototype ID

ABC2D8_1074_spg2

Decomposition

Nd(CoH3)2 Nd(HPt)3 Nd(H3Pt)4 CoH

Computed at

2024-02-08 01:13:38

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: agm007307546).

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 agm007307546
data_agm007307546
_cell_length_a     4.38439
_cell_length_b     4.59866
_cell_length_c     6.18192
_cell_angle_alpha  82.18033
_cell_angle_beta   84.33939
_cell_angle_gamma  62.93521
_cell_volume       109.86509
_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 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30171 0.02193 0.81318 1.00000
  H2 H 0.67393 0.21233 0.84420 1.00000
  H3 H 0.93477 0.73894 0.87425 1.00000
  H4 H 0.69829 0.97807 0.18682 1.00000
  H5 H 0.32607 0.78767 0.15580 1.00000
  H6 H 0.06523 0.26106 0.12575 1.00000
  H7 H 0.29349 0.35974 0.45776 1.00000
  H8 H 0.70651 0.64026 0.54224 1.00000
  Pt1 Pt 0.39162 0.38316 0.19333 1.00000
  Pt2 Pt 0.60838 0.61684 0.80667 1.00000
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