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Pa2MnVS5

Alexandria ALEX

Alex-ID: agm005159608 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2MnVS5
Alex-ID
agm005159608
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
314.86
ų
Cell a
3.6356
Å
Cell b
7.9135
Å
Cell c
11.2445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2MnVS5
Pa
4.00 · 22.2%
Mn
2.00 · 11.1%
V
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-1.5843
eV/atom
Corrected total energy
-144.3626
eV
Raw total energy
-137.7279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
17.1629
Total magnetisation
4.5343
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PaS2 V5S4 V3S4 Mn

Computed at

2023-01-19 13:52:55.247491

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: agm005159608).

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 agm005159608
data_agm005159608
_cell_length_a     3.63562
_cell_length_b     7.91348
_cell_length_c     11.24454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28003
_cell_volume       314.85862
_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
  Pa1 Pa 0.88800 0.77600 0.84321 1.00000
  Pa2 Pa 0.12647 0.25293 0.70193 1.00000
  Pa3 Pa 0.11200 0.22400 0.34321 1.00000
  Pa4 Pa 0.87353 0.74707 0.20193 1.00000
  Mn1 Mn 0.56147 0.12294 0.92488 1.00000
  Mn2 Mn 0.43853 0.87706 0.42488 1.00000
  V1 V 0.82237 0.64474 0.51627 1.00000
  V2 V 0.17763 0.35526 0.01627 1.00000
  S1 S 0.33927 0.67853 0.02024 1.00000
  S2 S 0.69821 0.39641 0.87310 1.00000
  S3 S 0.49937 0.99874 0.75061 1.00000
  S4 S 0.30806 0.61612 0.66982 1.00000
  S5 S 0.97995 0.95989 0.52391 1.00000
  S6 S 0.66073 0.32147 0.52024 1.00000
  S7 S 0.30179 0.60359 0.37310 1.00000
  S8 S 0.50063 0.00126 0.25061 1.00000
  S9 S 0.69194 0.38388 0.16982 1.00000
  S10 S 0.02005 0.04011 0.02391 1.00000
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