Sm12Mn3(GaS7)4

Alexandria ALEX

Alex-ID: agm016900919 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sm12Mn3(GaS7)4

Alex-ID

agm016900919

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,035.28

Å³

Cell a

9.8564

Cell b

11.6425

Cell c

11.6000

α angle

63.74

β angle

64.86

γ angle

65.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm12Mn3(GaS7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0036

eV/atom

Formation energy

-1.9534

eV/atom

Corrected total energy

-303.6886

Raw total energy

-285.1117

Electronic Structure

Indirect band gap

0.2305

Direct band gap

0.2779

DOS at Fermi level

3.4787

Total magnetisation

13.0020

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Mn2S3 Sm3GaS6 MnS

Computed at

2025-02-12 04:52:07.510912

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: agm016900919).

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 agm016900919
data_agm016900919
_cell_length_a     9.85643
_cell_length_b     11.64250
_cell_length_c     11.60002
_cell_angle_alpha  63.74474
_cell_angle_beta   64.86256
_cell_angle_gamma  65.10654
_cell_volume       1035.27978
_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
  Sm1 Sm 0.77228 0.06702 0.78195 1.00000
  Sm2 Sm 0.77374 0.56474 0.28826 1.00000
  Sm3 Sm 0.85715 0.82903 0.54806 1.00000
  Sm4 Sm 0.84566 0.32642 0.04848 1.00000
  Sm5 Sm 0.37695 0.03109 0.74418 1.00000
  Sm6 Sm 0.37477 0.52147 0.24918 1.00000
  Sm7 Sm 0.22962 0.95663 0.19307 1.00000
  Sm8 Sm 0.22109 0.47125 0.67544 1.00000
  Sm9 Sm 0.14609 0.21942 0.41298 1.00000
  Sm10 Sm 0.15279 0.68388 0.93343 1.00000
  Sm11 Sm 0.61880 0.00059 0.23480 1.00000
  Sm12 Sm 0.63233 0.50694 0.71128 1.00000
  Mn1 Mn 0.99864 0.26028 0.74141 1.00000
  Mn2 Mn 0.00480 0.72297 0.27297 1.00000
  Mn3 Mn 0.99437 0.98489 0.02184 1.00000
  Ga1 Ga 0.34122 0.34016 0.98268 1.00000
  Ga2 Ga 0.32626 0.84948 0.49194 1.00000
  Ga3 Ga 0.66669 0.75970 0.90343 1.00000
  Ga4 Ga 0.66483 0.26460 0.40533 1.00000
  S1 S 0.33219 0.66269 0.67229 1.00000
  S2 S 0.33483 0.15933 0.17043 1.00000
  S3 S 0.66505 0.57885 0.09104 1.00000
  S4 S 0.66935 0.07679 0.58439 1.00000
  S5 S 0.44104 0.49015 0.97711 1.00000
  S6 S 0.41158 0.00425 0.49057 1.00000
  S7 S 0.48109 0.30307 0.78188 1.00000
  S8 S 0.48282 0.80178 0.29475 1.00000
  S9 S 0.09810 0.45925 0.95146 1.00000
  S10 S 0.08582 0.97828 0.46091 1.00000
  S11 S 0.57448 0.76714 0.74865 1.00000
  S12 S 0.56936 0.26361 0.25644 1.00000
  S13 S 0.51820 0.95680 0.94886 1.00000
  S14 S 0.51676 0.46265 0.44883 1.00000
  S15 S 0.91005 0.79069 0.78415 1.00000
  S16 S 0.90502 0.29772 0.27880 1.00000
  S17 S 0.10162 0.49524 0.25048 1.00000
  S18 S 0.09395 0.97415 0.80254 1.00000
  S19 S 0.75889 0.16467 0.97116 1.00000
  S20 S 0.76794 0.69974 0.44585 1.00000
  S21 S 0.13561 0.14049 0.95247 1.00000
  S22 S 0.14529 0.67521 0.42170 1.00000
  S23 S 0.89503 0.47503 0.77244 1.00000
  S24 S 0.90586 0.98866 0.24995 1.00000
  S25 S 0.23185 0.77582 0.08683 1.00000
  S26 S 0.24544 0.28282 0.57497 1.00000
  S27 S 0.86775 0.80472 0.10419 1.00000
  S28 S 0.85694 0.30060 0.59540 1.00000

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