Li4MnGe2S7

Alexandria ALEX

Alex-ID: agm020183015 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Li4MnGe2S7

Alex-ID

agm020183015

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

583.73

Å³

Cell a

9.0973

Cell b

9.0973

Cell c

10.1451

α angle

86.84

β angle

86.84

γ angle

44.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4MnGe2S7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0005

eV/atom

Formation energy

-1.1968

eV/atom

Corrected total energy

-143.4152

Raw total energy

-134.1268

Electronic Structure

Indirect band gap

1.5150

Direct band gap

1.6458

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C4D7_86_spg9

Decomposition

Li4MnGe2S7

Computed at

2024-11-02 01:07:17.774344

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: agm020183015).

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 agm020183015
data_agm020183015
_cell_length_a     9.09730
_cell_length_b     9.09730
_cell_length_c     10.14512
_cell_angle_alpha  86.84179
_cell_angle_beta   86.84179
_cell_angle_gamma  44.14387
_cell_volume       583.72856
_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
  Li1 Li 0.18330 0.52467 0.41374 1.00000
  Li2 Li 0.52467 0.18330 0.91374 1.00000
  Li3 Li 0.22916 0.90575 0.33133 1.00000
  Li4 Li 0.90575 0.22916 0.83133 1.00000
  Li5 Li 0.31269 0.68159 0.69791 1.00000
  Li6 Li 0.68159 0.31269 0.19791 1.00000
  Li7 Li 0.38591 0.03933 0.61152 1.00000
  Li8 Li 0.03933 0.38591 0.11152 1.00000
  Mn1 Mn 0.64395 0.92083 0.25904 1.00000
  Mn2 Mn 0.92083 0.64395 0.75904 1.00000
  Ge1 Ge 0.81326 0.46424 0.46957 1.00000
  Ge2 Ge 0.46424 0.81326 0.96957 1.00000
  Ge3 Ge 0.76785 0.08270 0.53703 1.00000
  Ge4 Ge 0.08270 0.76785 0.03703 1.00000
  S1 S 0.69506 0.36283 0.62091 1.00000
  S2 S 0.36283 0.69506 0.12091 1.00000
  S3 S 0.56187 0.20920 0.36187 1.00000
  S4 S 0.20920 0.56187 0.86187 1.00000
  S5 S 0.64592 0.01276 0.69964 1.00000
  S6 S 0.01276 0.64592 0.19964 1.00000
  S7 S 0.94167 0.27933 0.29068 1.00000
  S8 S 0.27933 0.94167 0.79068 1.00000
  S9 S 0.05722 0.41755 0.57174 1.00000
  S10 S 0.41755 0.05722 0.07174 1.00000
  S11 S 0.53593 0.80730 0.42187 1.00000
  S12 S 0.80730 0.53593 0.92187 1.00000
  S13 S 0.10789 0.81475 0.50147 1.00000
  S14 S 0.81475 0.10789 0.00147 1.00000

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