Cs4Mn(AsS4)2

Alexandria ALEX

Alex-ID: agm005222881 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs4Mn(AsS4)2

Alex-ID

agm005222881

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,011.82

Å³

Cell a

9.5844

Cell b

9.7585

Cell c

11.6433

α angle

104.80

β angle

104.90

γ angle

91.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs4Mn(AsS4)2

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0401

eV/atom

Formation energy

-1.0952

eV/atom

Corrected total energy

-142.6853

Raw total energy

-132.0700

Electronic Structure

Indirect band gap

0.9995

Direct band gap

1.0146

DOS at Fermi level

-0.0712

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C4D8_26_spg2

Decomposition

Cs3As7S12 Cs(MnS2)4 Cs3AsS4

Computed at

2024-10-08 17:13:31

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: agm005222881).

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 agm005222881
data_agm005222881
_cell_length_a     9.58439
_cell_length_b     9.75855
_cell_length_c     11.64334
_cell_angle_alpha  104.80397
_cell_angle_beta   104.89845
_cell_angle_gamma  91.86449
_cell_volume       1011.81732
_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
  Cs1 Cs 0.92932 0.51898 0.24754 1.00000
  Cs2 Cs 0.07068 0.48102 0.75246 1.00000
  Cs3 Cs 0.76053 0.98351 0.45348 1.00000
  Cs4 Cs 0.23947 0.01649 0.54652 1.00000
  Cs5 Cs 0.59926 0.74400 0.01400 1.00000
  Cs6 Cs 0.40074 0.25600 0.98600 1.00000
  Cs7 Cs 0.62816 0.67960 0.61898 1.00000
  Cs8 Cs 0.37184 0.32040 0.38102 1.00000
  Mn1 Mn 0.85443 0.13981 0.92575 1.00000
  Mn2 Mn 0.14557 0.86019 0.07425 1.00000
  As1 As 0.95304 0.10710 0.21684 1.00000
  As2 As 0.04696 0.89290 0.78316 1.00000
  As3 As 0.35982 0.69425 0.25447 1.00000
  As4 As 0.64018 0.30575 0.74553 1.00000
  S1 S 0.97957 0.88514 0.21981 1.00000
  S2 S 0.02043 0.11486 0.78019 1.00000
  S3 S 0.60951 0.08135 0.75178 1.00000
  S4 S 0.39049 0.91865 0.24822 1.00000
  S5 S 0.28648 0.67426 0.41167 1.00000
  S6 S 0.71352 0.32574 0.58833 1.00000
  S7 S 0.81316 0.39746 0.91880 1.00000
  S8 S 0.18684 0.60254 0.08120 1.00000
  S9 S 0.00241 0.24570 0.40284 1.00000
  S10 S 0.99759 0.75430 0.59716 1.00000
  S11 S 0.09524 0.16150 0.10947 1.00000
  S12 S 0.90476 0.83850 0.89053 1.00000
  S13 S 0.73850 0.12608 0.09958 1.00000
  S14 S 0.26150 0.87392 0.90042 1.00000
  S15 S 0.55909 0.59012 0.25821 1.00000
  S16 S 0.44091 0.40988 0.74179 1.00000

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