Na2Mg(GeS3)2

Alexandria ALEX

Alex-ID: agm011532402 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula

Na2Mg(GeS3)2

Alex-ID

agm011532402

Elements

Sites

Space group

Fdd2 (#43)

Crystal system

orthorhombic

Volume

545.45

Å³

Cell a

13.3957

Cell b

12.4441

Cell c

7.2171

α angle

81.19

β angle

66.64

γ angle

32.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Mg(GeS3)2

4.00 · 18.2%

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0049

eV/atom

Formation energy

-1.1815

eV/atom

Corrected total energy

-102.4576

Raw total energy

-94.4961

Electronic Structure

Indirect band gap

1.8783

Direct band gap

1.8902

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6_68_spg43

Decomposition

Na2Ge2S5 Mg2GeS4 Na2GeS3

Computed at

2025-01-05 18:59:02

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: agm011532402).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011532402
data_agm011532402
_cell_length_a     13.39571
_cell_length_b     12.44411
_cell_length_c     7.21711
_cell_angle_alpha  81.19413
_cell_angle_beta   66.63728
_cell_angle_gamma  32.16859
_cell_volume       545.44544
_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 0.53094 0.86180 0.29256 1.00000
  Na2 Na 0.31469 0.29256 0.86180 1.00000
  Na3 Na 0.95744 0.93531 0.71906 1.00000
  Na4 Na 0.38820 0.71906 0.93531 1.00000
  Mg1 Mg 0.92858 0.57142 0.57142 1.00000
  Mg2 Mg 0.67858 0.32142 0.32142 1.00000
  Ge1 Ge 0.90456 0.31451 0.82117 1.00000
  Ge2 Ge 0.95976 0.82117 0.31451 1.00000
  Ge3 Ge 0.42883 0.29024 0.34544 1.00000
  Ge4 Ge 0.93549 0.34544 0.29024 1.00000
  S1 S 0.68590 0.64565 0.87648 1.00000
  S2 S 0.79197 0.87648 0.64565 1.00000
  S3 S 0.37352 0.45803 0.56410 1.00000
  S4 S 0.60435 0.56410 0.45803 1.00000
  S5 S 0.13038 0.10507 0.45367 1.00000
  S6 S 0.31088 0.45367 0.10507 1.00000
  S7 S 0.79633 0.93912 0.11962 1.00000
  S8 S 0.14493 0.11962 0.93912 1.00000
  S9 S 0.72724 0.31203 0.95455 1.00000
  S10 S 0.00619 0.95455 0.31203 1.00000
  S11 S 0.29545 0.24381 0.52276 1.00000
  S12 S 0.93797 0.52276 0.24381 1.00000

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