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NaNdGeS4

Alexandria ALEX

Alex-ID: agm005048741 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaNdGeS4
Alex-ID
agm005048741
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
345.45
ų
Cell a
6.6251
Å
Cell b
6.6864
Å
Cell c
8.0905
Å
α angle
90.00
°
β angle
105.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdGeS4
Na
2.00 · 14.3%
Nd
2.00 · 14.3%
Ge
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.5455
eV/atom
Corrected total energy
-76.0741
eV
Raw total energy
-70.7664
eV

Electronic Structure

Indirect band gap
1.9999
eV
Direct band gap
2.0011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Nd12Ge5S28 Na2Ge2S5 NaNdS2

Computed at

2022-07-15 15:12:09.062661

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: agm005048741).

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 agm005048741
data_agm005048741
_cell_length_a     6.62511
_cell_length_b     6.68644
_cell_length_c     8.09049
_cell_angle_alpha  90.00000
_cell_angle_beta   105.44374
_cell_angle_gamma  90.00000
_cell_volume       345.45447
_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
  Na1 Na 0.75425 0.75000 0.93818 1.00000
  Na2 Na 0.24575 0.25000 0.06182 1.00000
  Nd1 Nd 0.77388 0.75000 0.44280 1.00000
  Nd2 Nd 0.22612 0.25000 0.55720 1.00000
  Ge1 Ge 0.23639 0.75000 0.30783 1.00000
  Ge2 Ge 0.76361 0.25000 0.69217 1.00000
  S1 S 0.99010 0.50501 0.73595 1.00000
  S2 S 0.00990 0.00501 0.26405 1.00000
  S3 S 0.00990 0.49499 0.26405 1.00000
  S4 S 0.99010 0.99499 0.73595 1.00000
  S5 S 0.44240 0.75000 0.13688 1.00000
  S6 S 0.55760 0.25000 0.86312 1.00000
  S7 S 0.41673 0.75000 0.58340 1.00000
  S8 S 0.58327 0.25000 0.41660 1.00000
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