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Er8PS7

Alexandria ALEX

Alex-ID: agm044488364 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Er8PS7
Alex-ID
agm044488364
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
330.68
ų
Cell a
7.7620
Å
Cell b
7.7620
Å
Cell c
7.7620
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8PS7
Er
8.00 · 50.0%
P
1.00 · 6.3%
S
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.2237
eV/atom
Corrected total energy
-106.3836
eV
Raw total energy
-101.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Er6PS5 ErS

Computed at

2024-12-09 10:25:28

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: agm044488364).

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 agm044488364
data_agm044488364
_cell_length_a     7.76203
_cell_length_b     7.76203
_cell_length_c     7.76203
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       330.68261
_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 0.24466 0.75534 0.24466 1.00000
  Er2 Er 0.24466 0.24466 0.75534 1.00000
  Er3 Er 0.75000 0.75000 0.75000 1.00000
  Er4 Er 0.24466 0.75534 0.75534 1.00000
  Er5 Er 0.75534 0.24466 0.24466 1.00000
  Er6 Er 0.25000 0.25000 0.25000 1.00000
  Er7 Er 0.75534 0.75534 0.24466 1.00000
  Er8 Er 0.75534 0.24466 0.75534 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.50000 0.00000 0.50000 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.50000 0.00000 1.00000
  S7 S 0.00000 0.50000 0.50000 1.00000
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