Nd8(Ga16Cu)3

Alexandria ALEX

Alex-ID: agm005235185 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula

Nd8(Ga16Cu)3

Alex-ID

agm005235185

Elements

Sites

Space group

P-42m (#111)

Crystal system

tetragonal

Volume

1,157.86

Å³

Cell a

6.1493

Cell b

6.1493

Cell c

30.6200

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd8(Ga16Cu)3

8.00 · 13.6%

48.00 · 81.4%

3.00 · 5.1%

Energy & Stability

Energy above hull

0.0024

eV/atom

Formation energy

-0.3414

eV/atom

Corrected total energy

-216.2105

Raw total energy

-216.2105

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

17.4174

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B8C48_0_spg111

Decomposition

NdGa6 Nd2Ga12Cu

Computed at

2024-11-12 08:32:55

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: agm005235185).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005235185
data_agm005235185
_cell_length_a     6.14930
_cell_length_b     6.14930
_cell_length_c     30.62001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1157.86042
_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 0.75000 0.25000 0.12396 1.00000
  Nd2 Nd 0.75000 0.25000 0.62312 1.00000
  Nd3 Nd 0.25000 0.75000 0.12190 1.00000
  Nd4 Nd 0.25000 0.75000 0.62293 1.00000
  Nd5 Nd 0.25000 0.75000 0.37707 1.00000
  Nd6 Nd 0.25000 0.75000 0.87810 1.00000
  Nd7 Nd 0.75000 0.25000 0.37688 1.00000
  Nd8 Nd 0.75000 0.25000 0.87604 1.00000
  Ga1 Ga 0.25000 0.25000 0.17008 1.00000
  Ga2 Ga 0.25000 0.25000 0.67188 1.00000
  Ga3 Ga 0.75000 0.75000 0.17008 1.00000
  Ga4 Ga 0.75000 0.75000 0.67188 1.00000
  Ga5 Ga 0.75000 0.75000 0.32812 1.00000
  Ga6 Ga 0.75000 0.75000 0.82992 1.00000
  Ga7 Ga 0.25000 0.25000 0.32812 1.00000
  Ga8 Ga 0.25000 0.25000 0.82992 1.00000
  Ga9 Ga 0.57497 0.07497 0.21457 1.00000
  Ga10 Ga 0.58267 0.08267 0.71513 1.00000
  Ga11 Ga 0.07546 0.92454 0.21426 1.00000
  Ga12 Ga 0.08426 0.91574 0.71526 1.00000
  Ga13 Ga 0.42454 0.57546 0.21426 1.00000
  Ga14 Ga 0.41574 0.58426 0.71526 1.00000
  Ga15 Ga 0.92503 0.42503 0.21457 1.00000
  Ga16 Ga 0.91733 0.41733 0.71513 1.00000
  Ga17 Ga 0.41574 0.91574 0.28474 1.00000
  Ga18 Ga 0.42454 0.92454 0.78574 1.00000
  Ga19 Ga 0.91733 0.08267 0.28487 1.00000
  Ga20 Ga 0.92503 0.07497 0.78543 1.00000
  Ga21 Ga 0.58267 0.41733 0.28487 1.00000
  Ga22 Ga 0.57497 0.42503 0.78543 1.00000
  Ga23 Ga 0.08426 0.58426 0.28474 1.00000
  Ga24 Ga 0.07546 0.57546 0.78574 1.00000
  Ga25 Ga 0.50053 0.00053 0.45707 1.00000
  Ga26 Ga 0.51307 0.01307 0.95902 1.00000
  Ga27 Ga 0.00040 0.99960 0.45703 1.00000
  Ga28 Ga 0.99049 0.00951 0.95862 1.00000
  Ga29 Ga 0.49960 0.50040 0.45703 1.00000
  Ga30 Ga 0.50951 0.49049 0.95862 1.00000
  Ga31 Ga 0.99947 0.49947 0.45707 1.00000
  Ga32 Ga 0.98693 0.48693 0.95902 1.00000
  Ga33 Ga 0.50951 0.00951 0.04138 1.00000
  Ga34 Ga 0.49960 0.99960 0.54297 1.00000
  Ga35 Ga 0.98693 0.01307 0.04098 1.00000
  Ga36 Ga 0.99947 0.00053 0.54293 1.00000
  Ga37 Ga 0.51307 0.48693 0.04098 1.00000
  Ga38 Ga 0.50053 0.49947 0.54293 1.00000
  Ga39 Ga 0.99049 0.49049 0.04138 1.00000
  Ga40 Ga 0.00040 0.50040 0.54297 1.00000
  Ga41 Ga 0.25000 0.25000 0.08904 1.00000
  Ga42 Ga 0.25000 0.25000 0.59113 1.00000
  Ga43 Ga 0.75000 0.75000 0.08904 1.00000
  Ga44 Ga 0.75000 0.75000 0.59113 1.00000
  Ga45 Ga 0.75000 0.75000 0.40887 1.00000
  Ga46 Ga 0.75000 0.75000 0.91096 1.00000
  Ga47 Ga 0.25000 0.25000 0.40887 1.00000
  Ga48 Ga 0.25000 0.25000 0.91096 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.00000 1.00000
  Cu3 Cu 0.25000 0.75000 0.50000 1.00000

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