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Nd3Ag2Pt7

Alexandria ALEX

Alex-ID: agm024276069 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Ag2Pt7
Alex-ID
agm024276069
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.93
ų
Cell a
9.5351
Å
Cell b
9.5351
Å
Cell c
9.5351
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ag2Pt7
Nd
3.00 · 25.0%
Ag
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.7710
eV/atom
Corrected total energy
-71.8880
eV
Raw total energy
-71.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Nd3AgPt8 Nd15Pt32 Ag

Computed at

2025-05-15 08:51:27

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: agm024276069).

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 agm024276069
data_agm024276069
_cell_length_a     9.53505
_cell_length_b     9.53505
_cell_length_c     9.53505
_cell_angle_alpha  33.63440
_cell_angle_beta   33.63440
_cell_angle_gamma  33.63440
_cell_volume       236.92837
_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
  Nd2 Nd 0.13901 0.13901 0.13901 1.00000
  Nd3 Nd 0.86099 0.86099 0.86099 1.00000
  Ag1 Ag 0.33364 0.33364 0.33364 1.00000
  Ag2 Ag 0.66636 0.66636 0.66636 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.08170 0.58780 0.58780 1.00000
  Pt3 Pt 0.58780 0.58780 0.08170 1.00000
  Pt4 Pt 0.58780 0.08170 0.58780 1.00000
  Pt5 Pt 0.91830 0.41220 0.41220 1.00000
  Pt6 Pt 0.41220 0.91830 0.41220 1.00000
  Pt7 Pt 0.41220 0.41220 0.91830 1.00000
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