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Nd2AlHPt

Alexandria ALEX

Alex-ID: agm007635832 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2AlHPt
Alex-ID
agm007635832
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.95
ų
Cell a
4.0252
Å
Cell b
6.4901
Å
Cell c
8.7054
Å
α angle
69.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AlHPt
Nd
4.00 · 40.0%
Al
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.7242
eV/atom
Corrected total energy
-52.4781
eV
Raw total energy
-52.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.5779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

NdAlPt NdAl Nd7Pt3 NdH2

Computed at

2024-03-16 07:10:49.796628

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: agm007635832).

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 agm007635832
data_agm007635832
_cell_length_a     4.02524
_cell_length_b     6.49014
_cell_length_c     8.70540
_cell_angle_alpha  69.44846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.94895
_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 0.25000 0.30255 0.89651 1.00000
  Nd2 Nd 0.25000 0.29217 0.45012 1.00000
  Nd3 Nd 0.75000 0.69745 0.10349 1.00000
  Nd4 Nd 0.75000 0.70783 0.54988 1.00000
  Al1 Al 0.75000 0.15271 0.20634 1.00000
  Al2 Al 0.25000 0.84729 0.79366 1.00000
  H1 H 0.75000 0.48699 0.38417 1.00000
  H2 H 0.25000 0.51301 0.61583 1.00000
  Pt1 Pt 0.75000 0.09741 0.73640 1.00000
  Pt2 Pt 0.25000 0.90259 0.26360 1.00000
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