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NdSc2(ZnGe)2

Alexandria ALEX

Alex-ID: agm004546293 · Space group: R-3m (#166)

Basic Information

Formula
NdSc2(ZnGe)2
Alex-ID
agm004546293
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.60
ų
Cell a
4.3070
Å
Cell b
4.3070
Å
Cell c
9.2784
Å
α angle
76.58
°
β angle
76.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc2(ZnGe)2
Nd
1.00 · 14.3%
Sc
2.00 · 28.6%
Zn
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2628
eV/atom
Formation energy
-0.4190
eV/atom
Corrected total energy
-32.1598
eV
Raw total energy
-32.1598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4475
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Sc3(Zn2Ge)2 Nd2Zn5Ge Sc5Ge3 Nd2Sc3Ge4

Computed at

2022-06-23 01:12:04.202867

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: agm004546293).

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 agm004546293
data_agm004546293
_cell_length_a     4.30699
_cell_length_b     4.30699
_cell_length_c     9.27835
_cell_angle_alpha  76.57934
_cell_angle_beta   76.57934
_cell_angle_gamma  60.00000
_cell_volume       143.60291
_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
  Sc1 Sc 0.13342 0.13342 0.59975 1.00000
  Sc2 Sc 0.86658 0.86658 0.40025 1.00000
  Zn1 Zn 0.59341 0.59341 0.21978 1.00000
  Zn2 Zn 0.40659 0.40659 0.78022 1.00000
  Ge1 Ge 0.74942 0.74942 0.75174 1.00000
  Ge2 Ge 0.25058 0.25058 0.24826 1.00000
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