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NdHfAlPt2

Alexandria ALEX

Alex-ID: agm005018174 · Space group: I-4m2 (#119)

Basic Information

Formula
NdHfAlPt2
Alex-ID
agm005018174
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
105.49
ų
Cell a
4.2290
Å
Cell b
4.2290
Å
Cell c
6.6129
Å
α angle
108.65
°
β angle
108.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHfAlPt2
Nd
1.00 · 20.0%
Hf
1.00 · 20.0%
Al
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-1.0228
eV/atom
Corrected total energy
-35.7614
eV
Raw total energy
-35.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0818
eV
DOS at Fermi level
4.3261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

NdAlPt HfPt

Computed at

2022-07-03 21:13:44.558026

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: agm005018174).

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 agm005018174
data_agm005018174
_cell_length_a     4.22904
_cell_length_b     4.22904
_cell_length_c     6.61286
_cell_angle_alpha  108.64835
_cell_angle_beta   108.64835
_cell_angle_gamma  90.00000
_cell_volume       105.48615
_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 0.00000 1.00000
  Hf1 Hf 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61409 0.61409 0.22818 1.00000
  Pt2 Pt 0.38591 0.38591 0.77182 1.00000
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