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ErS7

Alexandria ALEX

Alex-ID: agm044643469 · Space group: P-1 (#2)

Basic Information

Formula
ErS7
Alex-ID
agm044643469
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
432.66
ų
Cell a
4.0992
Å
Cell b
5.2349
Å
Cell c
20.8293
Å
α angle
89.86
°
β angle
82.18
°
γ angle
77.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErS7
Er
2.00 · 12.5%
S
14.00 · 87.5%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-1.0000
eV/atom
Corrected total energy
-82.9102
eV
Raw total energy
-73.6217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
9.0408
Total magnetisation
0.0088
μB

Additional Information

Prototype ID

AB7_276_spg2

Decomposition

ErS18 Er2S3

Computed at

2025-02-01 20:14:13

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: agm044643469).

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 agm044643469
data_agm044643469
_cell_length_a     4.09922
_cell_length_b     5.23488
_cell_length_c     20.82933
_cell_angle_alpha  89.85692
_cell_angle_beta   82.17671
_cell_angle_gamma  77.80038
_cell_volume       432.65551
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  S1 S 0.65212 0.74932 0.12932 1.00000
  S2 S 0.34788 0.25068 0.87068 1.00000
  S3 S 0.29749 0.34245 0.63329 1.00000
  S4 S 0.70251 0.65755 0.36671 1.00000
  S5 S 0.00000 0.50000 0.50000 1.00000
  S6 S 0.00000 0.50000 0.00000 1.00000
  S7 S 0.48932 0.66395 0.28506 1.00000
  S8 S 0.51068 0.33605 0.71494 1.00000
  S9 S 0.22873 0.13190 0.78571 1.00000
  S10 S 0.77127 0.86810 0.21429 1.00000
  S11 S 0.54724 0.03671 0.40816 1.00000
  S12 S 0.45276 0.96329 0.59184 1.00000
  S13 S 0.58907 0.90645 0.91112 1.00000
  S14 S 0.41093 0.09355 0.08888 1.00000
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