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NdAsPt2

Alexandria ALEX

Alex-ID: agm005678801 · Space group: Cmcm (#63)

Basic Information

Formula
NdAsPt2
Alex-ID
agm005678801
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
156.84
ų
Cell a
4.2438
Å
Cell b
5.6104
Å
Cell c
7.1160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAsPt2
Nd
2.00 · 25.0%
As
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.9010
eV/atom
Corrected total energy
-50.4037
eV
Raw total energy
-50.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
4.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

NdAsPt Nd2Pt7 As2Pt

Computed at

2023-07-11 19:11:46.782711

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: agm005678801).

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 agm005678801
data_agm005678801
_cell_length_a     4.24376
_cell_length_b     5.61037
_cell_length_c     7.11603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.22268
_cell_volume       156.84109
_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 0.94414 0.88828 0.25000 1.00000
  Nd2 Nd 0.05586 0.11172 0.75000 1.00000
  As1 As 0.23069 0.46139 0.25000 1.00000
  As2 As 0.76931 0.53861 0.75000 1.00000
  Pt1 Pt 0.36371 0.72742 0.94742 1.00000
  Pt2 Pt 0.63629 0.27258 0.05258 1.00000
  Pt3 Pt 0.63629 0.27258 0.44742 1.00000
  Pt4 Pt 0.36371 0.72742 0.55258 1.00000
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