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Nd2(Be2Pt3)3

Alexandria ALEX

Alex-ID: agm005653987 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd2(Be2Pt3)3
Alex-ID
agm005653987
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
272.55
ų
Cell a
5.5690
Å
Cell b
5.5690
Å
Cell c
10.1478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(Be2Pt3)3
Nd
2.00 · 11.8%
Be
6.00 · 35.3%
Pt
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.8043
eV/atom
Corrected total energy
-100.3671
eV
Raw total energy
-100.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
3.6114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_10_spg191

Decomposition

Be5Pt6 Nd15Pt32 NdBe2Pt3

Computed at

2023-06-18 19:21:09.020212

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: agm005653987).

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 agm005653987
data_agm005653987
_cell_length_a     5.56896
_cell_length_b     5.56896
_cell_length_c     10.14783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       272.55320
_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 0.69210 1.00000
  Nd2 Nd 0.00000 0.00000 0.30790 1.00000
  Be1 Be 0.33333 0.66667 0.00000 1.00000
  Be2 Be 0.66667 0.33333 0.00000 1.00000
  Be3 Be 0.33333 0.66667 0.66643 1.00000
  Be4 Be 0.66667 0.33333 0.66643 1.00000
  Be5 Be 0.66667 0.33333 0.33357 1.00000
  Be6 Be 0.33333 0.66667 0.33357 1.00000
  Pt1 Pt 0.50000 0.00000 0.83563 1.00000
  Pt2 Pt 0.00000 0.50000 0.83563 1.00000
  Pt3 Pt 0.50000 0.50000 0.83563 1.00000
  Pt4 Pt 0.50000 0.00000 0.16437 1.00000
  Pt5 Pt 0.00000 0.50000 0.16437 1.00000
  Pt6 Pt 0.50000 0.50000 0.16437 1.00000
  Pt7 Pt 0.50000 0.00000 0.50000 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.50000 0.50000 0.50000 1.00000
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