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EuErCuS3

Alexandria ALEX

Alex-ID: agm078680285 · Space group: P2_1/m (#11)

Basic Information

Formula
EuErCuS3
Alex-ID
agm078680285
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
261.68
ų
Cell a
8.1094
Å
Cell b
3.8773
Å
Cell c
8.5482
Å
α angle
90.00
°
β angle
103.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuErCuS3
Eu
2.00 · 16.7%
Er
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.9883
eV/atom
Corrected total energy
-86.6186
eV
Raw total energy
-82.6378
eV

Electronic Structure

Indirect band gap
0.0146
eV
Direct band gap
0.0261
eV
DOS at Fermi level
42.5738
Total magnetisation
13.9310
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

EuErCuS3

Computed at

2025-01-10 05:43:28

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: agm078680285).

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 agm078680285
data_agm078680285
_cell_length_a     8.10944
_cell_length_b     3.87728
_cell_length_c     8.54816
_cell_angle_alpha  90.00000
_cell_angle_beta   103.19747
_cell_angle_gamma  90.00000
_cell_volume       261.67787
_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 0.81502 0.75000 0.26588 1.00000
  Eu2 Eu 0.18498 0.25000 0.73412 1.00000
  Er1 Er 0.67109 0.25000 0.66763 1.00000
  Er2 Er 0.32891 0.75000 0.33237 1.00000
  Cu1 Cu 0.91500 0.75000 0.91310 1.00000
  Cu2 Cu 0.08500 0.25000 0.08690 1.00000
  S1 S 0.89710 0.75000 0.63654 1.00000
  S2 S 0.10290 0.25000 0.36346 1.00000
  S3 S 0.77940 0.25000 0.99006 1.00000
  S4 S 0.22060 0.75000 0.00994 1.00000
  S5 S 0.56611 0.25000 0.33703 1.00000
  S6 S 0.43389 0.75000 0.66297 1.00000
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