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Ac2MnVS6

Alexandria ALEX

Alex-ID: agm004939232 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2MnVS6
Alex-ID
agm004939232
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
438.22
ų
Cell a
6.5647
Å
Cell b
7.1003
Å
Cell c
9.4017
Å
α angle
90.00
°
β angle
89.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MnVS6
Ac
4.00 · 20.0%
Mn
2.00 · 10.0%
V
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.8505
eV/atom
Corrected total energy
-139.5487
eV
Raw total energy
-131.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
12.6276
Total magnetisation
12.0018
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

V2S3 AcMnS3 Ac2S3

Computed at

2022-08-03 03:02:28.481738

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: agm004939232).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004939232
data_agm004939232
_cell_length_a     6.56468
_cell_length_b     7.10029
_cell_length_c     9.40170
_cell_angle_alpha  90.00000
_cell_angle_beta   89.87301
_cell_angle_gamma  90.00000
_cell_volume       438.22306
_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
  Ac1 Ac 0.02808 0.91299 0.24976 1.00000
  Ac2 Ac 0.52808 0.58701 0.74976 1.00000
  Ac3 Ac 0.97192 0.08701 0.75024 1.00000
  Ac4 Ac 0.47192 0.41299 0.25024 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  S1 S 0.31037 0.69982 0.04087 1.00000
  S2 S 0.81037 0.80018 0.54087 1.00000
  S3 S 0.68963 0.30018 0.95913 1.00000
  S4 S 0.18963 0.19982 0.45913 1.00000
  S5 S 0.30280 0.69132 0.45873 1.00000
  S6 S 0.80280 0.80868 0.95873 1.00000
  S7 S 0.69720 0.30868 0.54127 1.00000
  S8 S 0.19720 0.19132 0.04127 1.00000
  S9 S 0.91688 0.50585 0.25082 1.00000
  S10 S 0.41688 0.99415 0.75082 1.00000
  S11 S 0.08312 0.49415 0.74918 1.00000
  S12 S 0.58312 0.00585 0.24918 1.00000
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