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NdCu2H7Pt2

Alexandria ALEX

Alex-ID: agm006728397 · Space group: C2/m (#12)

Basic Information

Formula
NdCu2H7Pt2
Alex-ID
agm006728397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.71
ų
Cell a
4.7033
Å
Cell b
4.7033
Å
Cell c
6.2602
Å
α angle
74.09
°
β angle
74.09
°
γ angle
60.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCu2H7Pt2
Nd
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.2490
eV/atom
Corrected total energy
-50.9339
eV
Raw total energy
-50.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
2.6082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_472_spg12

Decomposition

NdH7Pt2 Cu

Computed at

2024-01-28 06:49:13.218453

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: agm006728397).

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 agm006728397
data_agm006728397
_cell_length_a     4.70334
_cell_length_b     4.70334
_cell_length_c     6.26020
_cell_angle_alpha  74.09420
_cell_angle_beta   74.09420
_cell_angle_gamma  60.88814
_cell_volume       114.71391
_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 0.54175 0.45825 0.50000 1.00000
  Cu1 Cu 0.14766 0.06473 0.81193 1.00000
  Cu2 Cu 0.93527 0.85234 0.18807 1.00000
  H1 H 0.00036 0.91636 0.68383 1.00000
  H2 H 0.53059 0.90676 0.66189 1.00000
  H3 H 0.99001 0.44742 0.66160 1.00000
  H4 H 0.55258 0.00999 0.33840 1.00000
  H5 H 0.09324 0.46941 0.33811 1.00000
  H6 H 0.54150 0.45850 0.00000 1.00000
  H7 H 0.08364 0.99964 0.31617 1.00000
  Pt1 Pt 0.30404 0.22064 0.13492 1.00000
  Pt2 Pt 0.77936 0.69596 0.86508 1.00000
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