Navigation

HEAS Data Platform · Materials Science Database

Mn2Cr3PbS8

Alexandria ALEX

Alex-ID: agm011658680 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr3PbS8
Alex-ID
agm011658680
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.42
ų
Cell a
9.0119
Å
Cell b
9.0119
Å
Cell c
8.6813
Å
α angle
74.87
°
β angle
74.87
°
γ angle
22.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr3PbS8
Mn
2.00 · 14.3%
Cr
3.00 · 21.4%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.9584
eV/atom
Corrected total energy
-97.3554
eV
Raw total energy
-92.0478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
6.6014
Total magnetisation
17.5031
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Mn5S8 CrS2 Mn(CrS2)2 PbS

Computed at

2024-04-11 00:03:01.163568

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: agm011658680).

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 agm011658680
data_agm011658680
_cell_length_a     9.01190
_cell_length_b     9.01190
_cell_length_c     8.68133
_cell_angle_alpha  74.86742
_cell_angle_beta   74.86742
_cell_angle_gamma  22.53110
_cell_volume       260.41707
_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 0.20514 0.20514 0.65960 1.00000
  Mn2 Mn 0.79486 0.79486 0.34040 1.00000
  Cr1 Cr 0.15828 0.15828 0.02536 1.00000
  Cr2 Cr 0.84172 0.84172 0.97464 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  S1 S 0.07429 0.07429 0.84802 1.00000
  S2 S 0.33685 0.33685 0.49113 1.00000
  S3 S 0.26386 0.26386 0.14934 1.00000
  S4 S 0.41717 0.41717 0.82168 1.00000
  S5 S 0.58283 0.58283 0.17832 1.00000
  S6 S 0.92571 0.92571 0.15198 1.00000
  S7 S 0.73614 0.73614 0.85066 1.00000
  S8 S 0.66315 0.66315 0.50887 1.00000
Get direct link