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Nd2FeH2Pt9

Alexandria ALEX

Alex-ID: agm006454652 · Space group: Pm (#6)

Basic Information

Formula
Nd2FeH2Pt9
Alex-ID
agm006454652
Elements
4
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
227.42
ų
Cell a
8.9229
Å
Cell b
5.3478
Å
Cell c
5.3864
Å
α angle
62.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2FeH2Pt9
Nd
2.00 · 14.3%
Fe
1.00 · 7.1%
H
2.00 · 14.3%
Pt
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.5473
eV/atom
Corrected total energy
-86.9420
eV
Raw total energy
-86.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.0884
Total magnetisation
4.1580
μB

Additional Information

Prototype ID

AB2C2D9_62_spg6

Decomposition

NdPt5 Fe11Pt13 Nd2Pt7 Nd(HPt)3

Computed at

2024-02-26 21:11:06

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: agm006454652).

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 agm006454652
data_agm006454652
_cell_length_a     8.92294
_cell_length_b     5.34775
_cell_length_c     5.38637
_cell_angle_alpha  62.22933
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.42062
_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 0.76101 0.98948 0.00527 1.00000
  Nd2 Nd 0.23899 0.98948 0.00527 1.00000
  Fe1 Fe 0.50000 0.49650 0.49919 1.00000
  H1 H 0.00000 0.26954 0.81848 1.00000
  H2 H 0.50000 0.86917 0.84094 1.00000
  Pt1 Pt 0.74580 0.33282 0.34019 1.00000
  Pt2 Pt 0.25420 0.33282 0.34019 1.00000
  Pt3 Pt 0.00000 0.55575 0.43456 1.00000
  Pt4 Pt 0.74636 0.65953 0.65479 1.00000
  Pt5 Pt 0.50000 0.00252 0.46661 1.00000
  Pt6 Pt 0.00000 0.46359 0.99366 1.00000
  Pt7 Pt 0.00000 0.00618 0.52304 1.00000
  Pt8 Pt 0.25364 0.65953 0.65479 1.00000
  Pt9 Pt 0.50000 0.50387 0.99890 1.00000
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