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Ce2Mn(AgS3)2

Alexandria ALEX

Alex-ID: agm004585653 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Mn(AgS3)2
Alex-ID
agm004585653
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.40
ų
Cell a
6.9062
Å
Cell b
6.9062
Å
Cell c
6.4369
Å
α angle
100.27
°
β angle
100.27
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mn(AgS3)2
Ce
2.00 · 18.2%
Mn
1.00 · 9.1%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-1.3994
eV/atom
Corrected total energy
-66.8977
eV
Raw total energy
-62.9170
eV

Electronic Structure

Indirect band gap
0.1708
eV
Direct band gap
0.2023
eV
DOS at Fermi level
2.7976
Total magnetisation
5.1189
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ce8MnS17 Ag2S MnS2 Ag

Computed at

2022-06-25 01:14:11.752905

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: agm004585653).

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 agm004585653
data_agm004585653
_cell_length_a     6.90619
_cell_length_b     6.90619
_cell_length_c     6.43693
_cell_angle_alpha  100.27053
_cell_angle_beta   100.27053
_cell_angle_gamma  120.65132
_cell_volume       246.39539
_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
  Ce1 Ce 0.33506 0.66494 0.50000 1.00000
  Ce2 Ce 0.66494 0.33506 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.82064 0.17936 0.00000 1.00000
  Ag2 Ag 0.17936 0.82064 0.00000 1.00000
  S1 S 0.77672 0.77672 0.72893 1.00000
  S2 S 0.07626 0.39983 0.73755 1.00000
  S3 S 0.22328 0.22328 0.27107 1.00000
  S4 S 0.39983 0.07626 0.73755 1.00000
  S5 S 0.92374 0.60017 0.26245 1.00000
  S6 S 0.60017 0.92374 0.26245 1.00000
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