Navigation

HEAS Data Platform · Materials Science Database

Nd2GaCu4Si3

Alexandria ALEX

Alex-ID: agm004520522 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Nd2GaCu4Si3
Alex-ID
agm004520522
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
169.19
ų
Cell a
4.0995
Å
Cell b
4.0995
Å
Cell c
10.0671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaCu4Si3
Nd
2.00 · 20.0%
Ga
1.00 · 10.0%
Cu
4.00 · 40.0%
Si
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-50.5754
eV
Raw total energy
-50.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Nd3(CuSi)4 Nd2Ga5Cu3 Cu Nd(CuSi)2

Computed at

2022-06-22 17:11:35.842119

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: agm004520522).

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 agm004520522
data_agm004520522
_cell_length_a     4.09949
_cell_length_b     4.09949
_cell_length_c     10.06708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.18560
_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 0.00000 0.24442 1.00000
  Nd2 Nd 0.00000 0.50000 0.75558 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.63582 1.00000
  Cu4 Cu 0.00000 0.50000 0.36418 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.87199 1.00000
  Si3 Si 0.00000 0.50000 0.12801 1.00000
Get direct link