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Nd(BeAu2)4

Alexandria ALEX

Alex-ID: agm003671073 · Space group: Pm-3m (#221)

Basic Information

Formula
Nd(BeAu2)4
Alex-ID
agm003671073
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
235.04
ų
Cell a
6.1714
Å
Cell b
6.1714
Å
Cell c
6.1714
Å
α angle
89.97
°
β angle
89.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(BeAu2)4
Nd
1.00 · 7.7%
Be
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3178
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-45.8448
eV
Raw total energy
-45.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

Be3Au5 BeAu Nd14Au51

Computed at

2022-04-20 20:50:49.754989

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: agm003671073).

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 agm003671073
data_agm003671073
_cell_length_a     6.17137
_cell_length_b     6.17137
_cell_length_c     6.17137
_cell_angle_alpha  89.97433
_cell_angle_beta   89.97433
_cell_angle_gamma  89.97433
_cell_volume       235.04190
_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 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
  Be4 Be 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.73027 0.26940 0.26940 1.00000
  Au2 Au 0.26940 0.26940 0.73027 1.00000
  Au3 Au 0.26940 0.73027 0.26940 1.00000
  Au4 Au 0.26927 0.26927 0.26927 1.00000
  Au5 Au 0.73073 0.73073 0.73073 1.00000
  Au6 Au 0.73060 0.73060 0.26973 1.00000
  Au7 Au 0.73060 0.26973 0.73060 1.00000
  Au8 Au 0.26973 0.73060 0.73060 1.00000
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