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Nd3Be2Pd7

Alexandria ALEX

Alex-ID: agm024645054 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3Be2Pd7
Alex-ID
agm024645054
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.63
ų
Cell a
12.7173
Å
Cell b
12.7173
Å
Cell c
4.1397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Be2Pd7
Nd
3.00 · 25.0%
Be
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.7386
eV/atom
Corrected total energy
-66.9829
eV
Raw total energy
-66.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Nd2BePd6 NdBe2Pd3 NdPd

Computed at

2024-10-03 01:37:49.521474

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: agm024645054).

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 agm024645054
data_agm024645054
_cell_length_a     12.71727
_cell_length_b     12.71727
_cell_length_c     4.13972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.85018
_cell_volume       219.62645
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.32010 0.67990 0.50000 1.00000
  Nd3 Nd 0.67990 0.32010 0.50000 1.00000
  Be1 Be 0.12481 0.87519 0.00000 1.00000
  Be2 Be 0.87519 0.12481 0.00000 1.00000
  Pd1 Pd 0.58628 0.41372 0.00000 1.00000
  Pd2 Pd 0.21544 0.78456 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.41372 0.58628 0.00000 1.00000
  Pd5 Pd 0.91384 0.08616 0.50000 1.00000
  Pd6 Pd 0.08616 0.91384 0.50000 1.00000
  Pd7 Pd 0.78456 0.21544 0.00000 1.00000
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