Navigation

HEAS Data Platform · Materials Science Database

Nd2Sm(NiGe)2

Alexandria ALEX

Alex-ID: agm004546196 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Sm(NiGe)2
Alex-ID
agm004546196
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.37
ų
Cell a
4.2148
Å
Cell b
4.2148
Å
Cell c
11.0845
Å
α angle
79.04
°
β angle
79.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm(NiGe)2
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.6000
eV/atom
Corrected total energy
-39.2707
eV
Raw total energy
-39.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3756
Total magnetisation
0.7617
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

Nd3NiGe2 NdNiGe Sm3NiGe2 Sm15Ni32

Computed at

2022-06-22 21:45:22.252481

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: agm004546196).

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 agm004546196
data_agm004546196
_cell_length_a     4.21480
_cell_length_b     4.21480
_cell_length_c     11.08445
_cell_angle_alpha  79.04009
_cell_angle_beta   79.04009
_cell_angle_gamma  60.00000
_cell_volume       166.36902
_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 0.11463 0.11463 0.65611 1.00000
  Nd2 Nd 0.88537 0.88537 0.34389 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60872 0.60872 0.17383 1.00000
  Ni2 Ni 0.39128 0.39128 0.82617 1.00000
  Ge1 Ge 0.72759 0.72759 0.81724 1.00000
  Ge2 Ge 0.27241 0.27241 0.18276 1.00000
Get direct link