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Nd2Y5AgPt2

Alexandria ALEX

Alex-ID: agm033369259 · Space group: P4/mbm (#127)

Basic Information

Formula
Nd2Y5AgPt2
Alex-ID
agm033369259
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
550.53
ų
Cell a
12.1683
Å
Cell b
12.1683
Å
Cell c
3.7181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y5AgPt2
Nd
4.00 · 20.0%
Y
10.00 · 50.0%
Ag
2.00 · 10.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.6023
eV/atom
Corrected total energy
-125.8215
eV
Raw total energy
-125.8215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
26.6176
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2D5_81_spg14

Decomposition

Y2Pt YAg Nd

Computed at

2025-04-01 23:16:17

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: agm033369259).

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 agm033369259
data_agm033369259
_cell_length_a     12.16830
_cell_length_b     12.16830
_cell_length_c     3.71813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.53431
_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 0.68127 0.18127 0.00000 1.00000
  Nd2 Nd 0.31873 0.81873 0.00000 1.00000
  Nd3 Nd 0.81873 0.68127 0.00000 1.00000
  Nd4 Nd 0.18127 0.31873 0.00000 1.00000
  Y1 Y 0.55768 0.70334 0.50000 1.00000
  Y2 Y 0.44232 0.29666 0.50000 1.00000
  Y3 Y 0.29666 0.55768 0.50000 1.00000
  Y4 Y 0.94232 0.20334 0.50000 1.00000
  Y5 Y 0.70334 0.44232 0.50000 1.00000
  Y6 Y 0.05768 0.79666 0.50000 1.00000
  Y7 Y 0.20334 0.05768 0.50000 1.00000
  Y8 Y 0.79666 0.94232 0.50000 1.00000
  Y9 Y 0.50000 0.00000 0.50000 1.00000
  Y10 Y 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.13205 0.63205 0.00000 1.00000
  Pt2 Pt 0.86795 0.36795 0.00000 1.00000
  Pt3 Pt 0.36795 0.13205 0.00000 1.00000
  Pt4 Pt 0.63205 0.86795 0.00000 1.00000
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