Nd5(ZnSi)8

Alexandria ALEX

Alex-ID: agm008222011 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Nd5(ZnSi)8

Alex-ID

agm008222011

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

420.89

Å³

Cell a

8.1841

Cell b

8.1841

Cell c

12.4605

α angle

86.21

β angle

86.21

γ angle

30.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd5(ZnSi)8

5.00 · 23.8%

8.00 · 38.1%

Energy & Stability

Energy above hull

0.0700

eV/atom

Formation energy

-0.4327

eV/atom

Corrected total energy

-86.5585

Raw total energy

-86.5585

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.5399

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A5B8C8_1_spg12

Decomposition

Nd2(Zn2Si)3 Nd2ZnSi3 Si

Computed at

2024-05-10 15:25:33.580344

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: agm008222011).

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 agm008222011
data_agm008222011
_cell_length_a     8.18407
_cell_length_b     8.18407
_cell_length_c     12.46054
_cell_angle_alpha  86.20511
_cell_angle_beta   86.20511
_cell_angle_gamma  30.36385
_cell_volume       420.88561
_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 0.89565 0.89565 0.75470 1.00000
  Nd2 Nd 0.10435 0.10435 0.24530 1.00000
  Nd3 Nd 0.89326 0.89326 0.43375 1.00000
  Nd4 Nd 0.10674 0.10674 0.56625 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.82883 0.82883 0.00944 1.00000
  Zn2 Zn 0.17117 0.17117 0.99056 1.00000
  Zn3 Zn 0.77526 0.77526 0.22530 1.00000
  Zn4 Zn 0.22474 0.22474 0.77470 1.00000
  Zn5 Zn 0.69263 0.69263 0.41828 1.00000
  Zn6 Zn 0.30737 0.30737 0.58172 1.00000
  Zn7 Zn 0.43721 0.43721 0.25454 1.00000
  Zn8 Zn 0.56279 0.56279 0.74546 1.00000
  Si1 Si 0.92818 0.92818 0.16036 1.00000
  Si2 Si 0.07182 0.07182 0.83964 1.00000
  Si3 Si 0.72863 0.72863 0.63938 1.00000
  Si4 Si 0.27137 0.27137 0.36062 1.00000
  Si5 Si 0.66979 0.66979 0.09298 1.00000
  Si6 Si 0.33021 0.33021 0.90702 1.00000
  Si7 Si 0.53516 0.53516 0.41169 1.00000
  Si8 Si 0.46484 0.46484 0.58831 1.00000

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