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Ce2MnAgS6

Alexandria ALEX

Alex-ID: agm058647635 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce2MnAgS6
Alex-ID
agm058647635
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
408.70
ų
Cell a
6.2901
Å
Cell b
7.2359
Å
Cell c
10.8126
Å
α angle
90.00
°
β angle
123.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MnAgS6
Ce
4.00 · 20.0%
Mn
2.00 · 10.0%
Ag
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.6074
eV/atom
Corrected total energy
-129.4551
eV
Raw total energy
-121.4936
eV

Electronic Structure

Indirect band gap
0.0069
eV
Direct band gap
0.0201
eV
DOS at Fermi level
12.5908
Total magnetisation
8.2248
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ce8MnS17 Ag2S MnS2 Ag

Computed at

2024-12-06 09:04:17

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: agm058647635).

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 agm058647635
data_agm058647635
_cell_length_a     6.29009
_cell_length_b     7.23588
_cell_length_c     10.81261
_cell_angle_alpha  90.00000
_cell_angle_beta   123.85365
_cell_angle_gamma  90.00000
_cell_volume       408.69532
_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 0.69679 0.61887 0.25062 1.00000
  Ce2 Ce 0.69679 0.88113 0.75062 1.00000
  Ce3 Ce 0.30321 0.38113 0.74938 1.00000
  Ce4 Ce 0.30321 0.11887 0.24938 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  S1 S 0.63133 0.84075 0.44597 1.00000
  S2 S 0.63133 0.65925 0.94597 1.00000
  S3 S 0.36867 0.15925 0.55403 1.00000
  S4 S 0.36867 0.34075 0.05403 1.00000
  S5 S 0.22024 0.80717 0.06937 1.00000
  S6 S 0.22024 0.69283 0.56937 1.00000
  S7 S 0.77976 0.19283 0.93063 1.00000
  S8 S 0.77976 0.30717 0.43063 1.00000
  S9 S 0.91262 0.95118 0.26110 1.00000
  S10 S 0.91262 0.54882 0.76110 1.00000
  S11 S 0.08738 0.04882 0.73890 1.00000
  S12 S 0.08738 0.45118 0.23890 1.00000
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