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Nd4AgPt2

Alexandria ALEX

Alex-ID: agm003446397 · Space group: I4_1/amd (#141)

Basic Information

Formula
Nd4AgPt2
Alex-ID
agm003446397
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
421.40
ų
Cell a
8.1838
Å
Cell b
8.1842
Å
Cell c
8.1778
Å
α angle
109.24
°
β angle
109.21
°
γ angle
110.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4AgPt2
Nd
8.00 · 57.1%
Ag
2.00 · 14.3%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.6045
eV/atom
Corrected total energy
-76.6966
eV
Raw total energy
-76.6966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Nd5Pt3 Nd2AgPt Nd7Pt3

Computed at

2022-02-15 23:11:46.166757

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: agm003446397).

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 agm003446397
data_agm003446397
_cell_length_a     8.18381
_cell_length_b     8.18420
_cell_length_c     8.17785
_cell_angle_alpha  109.24321
_cell_angle_beta   109.21411
_cell_angle_gamma  110.00005
_cell_volume       421.40065
_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 0.92047 0.23445 0.31397 1.00000
  Nd2 Nd 0.32996 0.51554 0.18647 1.00000
  Nd3 Nd 0.92049 0.60652 0.68609 1.00000
  Nd4 Nd 0.76547 0.07997 0.68639 1.00000
  Nd5 Nd 0.39355 0.07911 0.31353 1.00000
  Nd6 Nd 0.32906 0.14347 0.81346 1.00000
  Nd7 Nd 0.48452 0.67045 0.81403 1.00000
  Nd8 Nd 0.85645 0.67048 0.18605 1.00000
  Ag1 Ag 0.24962 0.74955 0.50002 1.00000
  Ag2 Ag 0.00039 0.00046 0.99998 1.00000
  Pt1 Pt 0.62475 0.37500 0.74975 1.00000
  Pt2 Pt 0.62526 0.87500 0.25025 1.00000
  Pt3 Pt 0.62500 0.37473 0.24973 1.00000
  Pt4 Pt 0.12500 0.37527 0.75026 1.00000
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