Ba4MnAl2(S3F2)2

Alexandria ALEX

Alex-ID: agm010897702 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Ba4MnAl2(S3F2)2

Alex-ID

agm010897702

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

1,530.98

Å³

Cell a

6.1797

Cell b

13.0204

Cell c

19.0274

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4MnAl2(S3F2)2

16.00 · 23.5%

4.00 · 5.9%

8.00 · 11.8%

24.00 · 35.3%

16.00 · 23.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.6895

eV/atom

Corrected total energy

-402.0778

Raw total energy

-379.4313

Electronic Structure

Indirect band gap

3.1346

Direct band gap

3.1454

DOS at Fermi level

0.0000

Total magnetisation

19.9957

μB

Additional Information

Prototype ID

AB2C4D4E6_3_spg62

Decomposition

Ba3Al2F12 Ba5(AlS4)2 Ba(AlS2)2 Ba2MnS3

Computed at

2024-12-05 05:17:41

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: agm010897702).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010897702
data_agm010897702
_cell_length_a     6.17970
_cell_length_b     13.02035
_cell_length_c     19.02741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1530.97978
_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
  Ba1 Ba 0.26451 0.75039 0.42148 1.00000
  Ba2 Ba 0.23549 0.25039 0.07852 1.00000
  Ba3 Ba 0.73549 0.24961 0.92148 1.00000
  Ba4 Ba 0.76451 0.74961 0.57852 1.00000
  Ba5 Ba 0.73549 0.24961 0.57852 1.00000
  Ba6 Ba 0.76451 0.74961 0.92148 1.00000
  Ba7 Ba 0.26451 0.75039 0.07852 1.00000
  Ba8 Ba 0.23549 0.25039 0.42148 1.00000
  Ba9 Ba 0.75556 0.49982 0.42143 1.00000
  Ba10 Ba 0.74444 0.99982 0.07857 1.00000
  Ba11 Ba 0.24444 0.50018 0.92143 1.00000
  Ba12 Ba 0.25556 0.00018 0.57857 1.00000
  Ba13 Ba 0.24444 0.50018 0.57857 1.00000
  Ba14 Ba 0.25556 0.00018 0.92143 1.00000
  Ba15 Ba 0.75556 0.49982 0.07857 1.00000
  Ba16 Ba 0.74444 0.99982 0.42143 1.00000
  Mn1 Mn 0.49736 0.37493 0.25000 1.00000
  Mn2 Mn 0.00264 0.87493 0.25000 1.00000
  Mn3 Mn 0.50264 0.62507 0.75000 1.00000
  Mn4 Mn 0.99736 0.12507 0.75000 1.00000
  Al1 Al 0.64948 0.70215 0.25000 1.00000
  Al2 Al 0.85052 0.20215 0.25000 1.00000
  Al3 Al 0.35052 0.29785 0.75000 1.00000
  Al4 Al 0.14948 0.79785 0.75000 1.00000
  Al5 Al 0.14697 0.54854 0.25000 1.00000
  Al6 Al 0.35303 0.04854 0.25000 1.00000
  Al7 Al 0.85303 0.45146 0.75000 1.00000
  Al8 Al 0.64697 0.95146 0.75000 1.00000
  S1 S 0.27174 0.47646 0.15181 1.00000
  S2 S 0.22826 0.97646 0.34819 1.00000
  S3 S 0.72826 0.52354 0.65181 1.00000
  S4 S 0.77174 0.02354 0.84819 1.00000
  S5 S 0.72826 0.52354 0.84819 1.00000
  S6 S 0.77174 0.02354 0.65181 1.00000
  S7 S 0.27174 0.47646 0.34819 1.00000
  S8 S 0.22826 0.97646 0.15181 1.00000
  S9 S 0.77589 0.77369 0.34817 1.00000
  S10 S 0.72411 0.27369 0.15183 1.00000
  S11 S 0.22411 0.22631 0.84817 1.00000
  S12 S 0.27589 0.72631 0.65183 1.00000
  S13 S 0.22411 0.22631 0.65183 1.00000
  S14 S 0.27589 0.72631 0.84817 1.00000
  S15 S 0.77589 0.77369 0.15183 1.00000
  S16 S 0.72411 0.27369 0.34817 1.00000
  S17 S 0.27703 0.71372 0.25000 1.00000
  S18 S 0.22297 0.21372 0.25000 1.00000
  S19 S 0.72297 0.28628 0.75000 1.00000
  S20 S 0.77703 0.78628 0.75000 1.00000
  S21 S 0.77463 0.53649 0.25000 1.00000
  S22 S 0.72537 0.03649 0.25000 1.00000
  S23 S 0.22537 0.46351 0.75000 1.00000
  S24 S 0.27463 0.96351 0.75000 1.00000
  F1 F 0.00868 0.62523 0.49712 1.00000
  F2 F 0.49132 0.12523 0.00288 1.00000
  F3 F 0.99132 0.37477 0.99712 1.00000
  F4 F 0.50868 0.87477 0.50288 1.00000
  F5 F 0.99132 0.37477 0.50288 1.00000
  F6 F 0.50868 0.87477 0.99712 1.00000
  F7 F 0.00868 0.62523 0.00288 1.00000
  F8 F 0.49132 0.12523 0.49712 1.00000
  F9 F 0.00876 0.87508 0.50096 1.00000
  F10 F 0.49124 0.37508 0.99904 1.00000
  F11 F 0.99124 0.12492 0.00096 1.00000
  F12 F 0.50876 0.62492 0.49904 1.00000
  F13 F 0.99124 0.12492 0.49904 1.00000
  F14 F 0.50876 0.62492 0.00096 1.00000
  F15 F 0.00876 0.87508 0.99904 1.00000
  F16 F 0.49124 0.37508 0.50096 1.00000

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