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Nd2SnGe3

Alexandria ALEX

Alex-ID: agm033351075 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd2SnGe3
Alex-ID
agm033351075
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
145.70
ų
Cell a
8.2804
Å
Cell b
8.2804
Å
Cell c
4.4627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SnGe3
Nd
2.00 · 33.3%
Sn
1.00 · 16.7%
Ge
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.6204
eV/atom
Corrected total energy
-31.1223
eV
Raw total energy
-31.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.2495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Nd4Ge7 Nd2Sn5 Ge

Computed at

2025-04-13 16:07:55

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: agm033351075).

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 agm033351075
data_agm033351075
_cell_length_a     8.28043
_cell_length_b     8.28043
_cell_length_c     4.46267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.56506
_cell_volume       145.69820
_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 0.14599 0.85401 0.50000 1.00000
  Nd2 Nd 0.85401 0.14599 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.30233 0.69767 0.00000 1.00000
  Ge2 Ge 0.69767 0.30233 0.00000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
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