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Er4MnS7

Alexandria ALEX

Alex-ID: agm003209239 · Space group: Cm (#8)

Basic Information

Formula
Er4MnS7
Alex-ID
agm003209239
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
258.49
ų
Cell a
6.5087
Å
Cell b
6.5087
Å
Cell c
11.3863
Å
α angle
75.66
°
β angle
75.66
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4MnS7
Er
4.00 · 33.3%
Mn
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-2.1802
eV/atom
Corrected total energy
-82.4756
eV
Raw total energy
-77.8314
eV

Electronic Structure

Indirect band gap
0.4049
eV
Direct band gap
0.5105
eV
DOS at Fermi level
-0.0299
Total magnetisation
5.0003
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

MnS Er2S3

Computed at

2021-12-04 16:18:49.054245

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: agm003209239).

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 agm003209239
data_agm003209239
_cell_length_a     6.50869
_cell_length_b     6.50869
_cell_length_c     11.38627
_cell_angle_alpha  75.66301
_cell_angle_beta   75.66301
_cell_angle_gamma  33.69505
_cell_volume       258.48704
_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
  Er1 Er 0.69300 0.69300 0.20458 1.00000
  Er2 Er 0.30638 0.30638 0.80169 1.00000
  Er3 Er 0.11388 0.11388 0.56713 1.00000
  Er4 Er 0.99939 0.99939 0.00595 1.00000
  Mn1 Mn 0.88492 0.88492 0.42170 1.00000
  S1 S 0.03514 0.03514 0.22480 1.00000
  S2 S 0.96235 0.96235 0.78501 1.00000
  S3 S 0.33852 0.33852 0.05115 1.00000
  S4 S 0.65960 0.65960 0.94872 1.00000
  S5 S 0.74368 0.74368 0.64035 1.00000
  S6 S 0.26781 0.26781 0.35254 1.00000
  S7 S 0.49533 0.49533 0.49637 1.00000
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