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Nd3Co7Pd2

Alexandria ALEX

Alex-ID: agm024996451 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Co7Pd2
Alex-ID
agm024996451
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.84
ų
Cell a
9.1159
Å
Cell b
9.1159
Å
Cell c
9.1159
Å
α angle
32.54
°
β angle
32.54
°
γ angle
32.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Co7Pd2
Nd
3.00 · 25.0%
Co
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-76.2057
eV
Raw total energy
-76.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6806
Total magnetisation
8.4071
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Nd2Co17 NdCo NdPd

Computed at

2025-05-15 23:08:38

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: agm024996451).

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 agm024996451
data_agm024996451
_cell_length_a     9.11590
_cell_length_b     9.11590
_cell_length_c     9.11590
_cell_angle_alpha  32.53505
_cell_angle_beta   32.53505
_cell_angle_gamma  32.53505
_cell_volume       194.84452
_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
  Nd2 Nd 0.13933 0.13933 0.13933 1.00000
  Nd3 Nd 0.86067 0.86067 0.86067 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08685 0.58340 0.58340 1.00000
  Co3 Co 0.58340 0.58340 0.08685 1.00000
  Co4 Co 0.58340 0.08685 0.58340 1.00000
  Co5 Co 0.91315 0.41660 0.41660 1.00000
  Co6 Co 0.41660 0.91315 0.41660 1.00000
  Co7 Co 0.41660 0.41660 0.91315 1.00000
  Pd1 Pd 0.33289 0.33289 0.33289 1.00000
  Pd2 Pd 0.66711 0.66711 0.66711 1.00000
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