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Nd2Be3Cu12Pt

Alexandria ALEX

Alex-ID: agm004495280 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Be3Cu12Pt
Alex-ID
agm004495280
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
297.02
ų
Cell a
7.4346
Å
Cell b
7.4346
Å
Cell c
7.4346
Å
α angle
60.98
°
β angle
60.98
°
γ angle
60.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Be3Cu12Pt
Nd
2.00 · 11.1%
Be
3.00 · 16.7%
Cu
12.00 · 66.7%
Pt
1.00 · 5.6%

Energy & Stability

Energy above hull
0.5559
eV/atom
Formation energy
0.3553
eV/atom
Corrected total energy
-70.3349
eV
Raw total energy
-70.3349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

NdCu5 NdPt Be5Pt Cu

Computed at

2022-06-19 00:40:29.124639

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: agm004495280).

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 agm004495280
data_agm004495280
_cell_length_a     7.43464
_cell_length_b     7.43464
_cell_length_c     7.43464
_cell_angle_alpha  60.98445
_cell_angle_beta   60.98445
_cell_angle_gamma  60.98445
_cell_volume       297.02380
_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 0.60586 0.60586 0.60586 1.00000
  Nd2 Nd 0.39414 0.39414 0.39414 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33505 0.33505 0.89623 1.00000
  Cu2 Cu 0.87633 0.87633 0.39872 1.00000
  Cu3 Cu 0.39872 0.87633 0.87633 1.00000
  Cu4 Cu 0.89623 0.33505 0.33505 1.00000
  Cu5 Cu 0.87633 0.39872 0.87633 1.00000
  Cu6 Cu 0.33505 0.89623 0.33505 1.00000
  Cu7 Cu 0.66495 0.66495 0.10377 1.00000
  Cu8 Cu 0.12367 0.12367 0.60128 1.00000
  Cu9 Cu 0.60128 0.12367 0.12367 1.00000
  Cu10 Cu 0.10377 0.66495 0.66495 1.00000
  Cu11 Cu 0.12367 0.60128 0.12367 1.00000
  Cu12 Cu 0.66495 0.10377 0.66495 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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