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Nd3Be2ZnPt9

Alexandria ALEX

Alex-ID: agm004675853 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd3Be2ZnPt9
Alex-ID
agm004675853
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
276.61
ų
Cell a
6.7836
Å
Cell b
6.7836
Å
Cell c
6.9408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Be2ZnPt9
Nd
3.00 · 20.0%
Be
2.00 · 13.3%
Zn
1.00 · 6.7%
Pt
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
-0.6888
eV/atom
Corrected total energy
-88.1722
eV
Raw total energy
-88.1722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_87_spg164

Decomposition

Be2ZnPt3 NdBe2Pt3 Nd15Pt32 ZnPt

Computed at

2022-07-01 01:36:12.440939

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: agm004675853).

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 agm004675853
data_agm004675853
_cell_length_a     6.78360
_cell_length_b     6.78360
_cell_length_c     6.94083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       276.60626
_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 0.33333 0.66667 0.67129 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.66667 0.33333 0.32871 1.00000
  Be1 Be 0.33333 0.66667 0.13967 1.00000
  Be2 Be 0.66667 0.33333 0.86033 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.81748 0.18252 0.67199 1.00000
  Pt2 Pt 0.81748 0.63496 0.67199 1.00000
  Pt3 Pt 0.36504 0.18252 0.67199 1.00000
  Pt4 Pt 0.63496 0.81748 0.32801 1.00000
  Pt5 Pt 0.18252 0.36504 0.32801 1.00000
  Pt6 Pt 0.18252 0.81748 0.32801 1.00000
  Pt7 Pt 0.50000 0.00000 0.00000 1.00000
  Pt8 Pt 0.00000 0.50000 0.00000 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
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