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Er(CuS2)2

Alexandria ALEX

Alex-ID: agm096580775 · Space group: P1 (#1)

Basic Information

Formula
Er(CuS2)2
Alex-ID
agm096580775
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.30
ų
Cell a
4.0386
Å
Cell b
5.4715
Å
Cell c
6.6836
Å
α angle
99.01
°
β angle
104.34
°
γ angle
86.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(CuS2)2
Er
1.00 · 14.3%
Cu
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-1.0577
eV/atom
Corrected total energy
-36.7962
eV
Raw total energy
-34.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_165_spg2

Decomposition

CuS CuS2 Er2S3

Computed at

2025-04-11 13:44:09

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: agm096580775).

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 agm096580775
data_agm096580775
_cell_length_a     4.03856
_cell_length_b     5.47155
_cell_length_c     6.68359
_cell_angle_alpha  99.01120
_cell_angle_beta   104.34011
_cell_angle_gamma  86.76016
_cell_volume       141.29680
_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 0.83506 0.42681 0.01558 1.00000
  Cu1 Cu 0.32168 0.97547 0.94754 1.00000
  Cu2 Cu 0.48610 0.00456 0.52033 1.00000
  S1 S 0.40789 0.72993 0.21908 1.00000
  S2 S 0.77497 0.82269 0.80064 1.00000
  S3 S 0.43204 0.25082 0.25933 1.00000
  S4 S 0.24226 0.28971 0.73750 1.00000
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