MnAs2S4(NF6)4

Alexandria ALEX

Alex-ID: agm006232105 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

MnAs2S4(NF6)4

Alex-ID

agm006232105

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,131.58

Å³

Cell a

10.5545

Cell b

7.6202

Cell c

15.4583

α angle

65.53

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnAs2S4(NF6)4

2.00 · 2.9%

4.00 · 5.7%

8.00 · 11.4%

48.00 · 68.6%

Energy & Stability

Energy above hull

0.1921

eV/atom

Formation energy

-1.8775

eV/atom

Corrected total energy

-333.1872

Raw total energy

-324.5179

Electronic Structure

Indirect band gap

3.4035

Direct band gap

3.4035

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C4D4E24_2_spg14

Decomposition

SN Mn(NF)2 SF4 AsN2F5 AsF3

Computed at

2024-11-01 18:10:27

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: agm006232105).

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 agm006232105
data_agm006232105
_cell_length_a     10.55449
_cell_length_b     7.62023
_cell_length_c     15.45827
_cell_angle_alpha  65.52733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1131.57510
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  As1 As 0.24594 0.19810 0.61439 1.00000
  As2 As 0.74594 0.80190 0.88561 1.00000
  As3 As 0.75406 0.80190 0.38561 1.00000
  As4 As 0.25406 0.19810 0.11439 1.00000
  S1 S 0.19695 0.84929 0.45176 1.00000
  S2 S 0.43656 0.46309 0.31379 1.00000
  S3 S 0.56344 0.53691 0.68621 1.00000
  S4 S 0.80305 0.15071 0.54824 1.00000
  S5 S 0.30305 0.84929 0.95176 1.00000
  S6 S 0.69695 0.15071 0.04824 1.00000
  S7 S 0.93656 0.53691 0.18621 1.00000
  S8 S 0.06344 0.46309 0.81379 1.00000
  N1 N 0.32327 0.89996 0.46135 1.00000
  N2 N 0.17673 0.89996 0.96135 1.00000
  N3 N 0.67673 0.10004 0.53865 1.00000
  N4 N 0.47819 0.27786 0.37691 1.00000
  N5 N 0.97819 0.72214 0.12309 1.00000
  N6 N 0.52181 0.72214 0.62309 1.00000
  N7 N 0.02181 0.27786 0.87691 1.00000
  N8 N 0.82327 0.10004 0.03865 1.00000
  F1 F 0.07599 0.63338 0.84478 1.00000
  F2 F 0.11605 0.71741 0.53950 1.00000
  F3 F 0.70182 0.74075 0.00514 1.00000
  F4 F 0.10073 0.11361 0.09000 1.00000
  F5 F 0.39994 0.28049 0.13854 1.00000
  F6 F 0.51264 0.57988 0.22058 1.00000
  F7 F 0.33343 0.73556 0.89027 1.00000
  F8 F 0.30342 0.49552 0.26450 1.00000
  F9 F 0.39927 0.11361 0.59000 1.00000
  F10 F 0.40892 0.00478 0.90827 1.00000
  F11 F 0.48736 0.42012 0.77942 1.00000
  F12 F 0.57599 0.36662 0.65522 1.00000
  F13 F 0.60006 0.71951 0.86146 1.00000
  F14 F 0.83343 0.26444 0.60973 1.00000
  F15 F 0.19658 0.49552 0.76450 1.00000
  F16 F 0.31508 0.42922 0.57918 1.00000
  F17 F 0.59108 0.99522 0.09173 1.00000
  F18 F 0.38395 0.71741 0.03950 1.00000
  F19 F 0.68606 0.03718 0.85303 1.00000
  F20 F 0.18492 0.42922 0.07918 1.00000
  F21 F 0.31394 0.96282 0.14697 1.00000
  F22 F 0.10006 0.28049 0.63854 1.00000
  F23 F 0.89927 0.88639 0.91000 1.00000
  F24 F 0.80342 0.50448 0.23550 1.00000
  F25 F 0.79872 0.86438 0.76840 1.00000
  F26 F 0.01264 0.42012 0.27942 1.00000
  F27 F 0.20128 0.13562 0.23160 1.00000
  F28 F 0.18606 0.96282 0.64697 1.00000
  F29 F 0.69658 0.50448 0.73550 1.00000
  F30 F 0.98736 0.57988 0.72058 1.00000
  F31 F 0.29818 0.25925 0.99486 1.00000
  F32 F 0.70128 0.86438 0.26840 1.00000
  F33 F 0.66657 0.26444 0.10973 1.00000
  F34 F 0.90892 0.99522 0.59173 1.00000
  F35 F 0.61605 0.28259 0.96050 1.00000
  F36 F 0.29872 0.13562 0.73160 1.00000
  F37 F 0.60073 0.88639 0.41000 1.00000
  F38 F 0.20182 0.25925 0.49486 1.00000
  F39 F 0.68492 0.57078 0.42082 1.00000
  F40 F 0.42401 0.63338 0.34478 1.00000
  F41 F 0.16657 0.73556 0.39027 1.00000
  F42 F 0.89994 0.71951 0.36146 1.00000
  F43 F 0.81394 0.03718 0.35303 1.00000
  F44 F 0.79818 0.74075 0.50514 1.00000
  F45 F 0.81508 0.57078 0.92082 1.00000
  F46 F 0.88395 0.28259 0.46050 1.00000
  F47 F 0.09108 0.00478 0.40827 1.00000
  F48 F 0.92401 0.36662 0.15522 1.00000

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