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Eu(Cr3S4)2

Alexandria ALEX

Alex-ID: agm079031891 · Space group: R-3 (#148)

Basic Information

Formula
Eu(Cr3S4)2
Alex-ID
agm079031891
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
244.05
ų
Cell a
6.2504
Å
Cell b
6.2504
Å
Cell c
6.2504
Å
α angle
88.89
°
β angle
88.89
°
γ angle
88.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu(Cr3S4)2
Eu
1.00 · 6.7%
Cr
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2114
eV/atom
Corrected total energy
-119.2057
eV
Raw total energy
-113.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
16.4565
Total magnetisation
6.0232
μB

Additional Information

Prototype ID

AB6C8_115_spg148

Decomposition

Eu(Cr3S4)2

Computed at

2025-01-10 08:28:14

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: agm079031891).

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 agm079031891
data_agm079031891
_cell_length_a     6.25038
_cell_length_b     6.25038
_cell_length_c     6.25038
_cell_angle_alpha  88.89289
_cell_angle_beta   88.89289
_cell_angle_gamma  88.89289
_cell_volume       244.04999
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.23275 0.41700 0.56361 1.00000
  Cr2 Cr 0.76725 0.58300 0.43639 1.00000
  Cr3 Cr 0.41700 0.56361 0.23275 1.00000
  Cr4 Cr 0.58300 0.43639 0.76725 1.00000
  Cr5 Cr 0.56361 0.23275 0.41700 1.00000
  Cr6 Cr 0.43639 0.76725 0.58300 1.00000
  S1 S 0.26197 0.61081 0.87412 1.00000
  S2 S 0.73803 0.38919 0.12588 1.00000
  S3 S 0.61081 0.87412 0.26197 1.00000
  S4 S 0.38919 0.12588 0.73803 1.00000
  S5 S 0.87412 0.26197 0.61081 1.00000
  S6 S 0.12588 0.73803 0.38919 1.00000
  S7 S 0.25026 0.25026 0.25026 1.00000
  S8 S 0.74974 0.74974 0.74974 1.00000
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