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Er5P4S

Alexandria ALEX

Alex-ID: agm060912908 · Space group: Immm (#71)

Basic Information

Formula
Er5P4S
Alex-ID
agm060912908
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.94
ų
Cell a
10.4548
Å
Cell b
10.4548
Å
Cell c
10.4548
Å
α angle
158.20
°
β angle
149.05
°
γ angle
38.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5P4S
Er
5.00 · 50.0%
P
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.8058
eV/atom
Corrected total energy
-66.6392
eV
Raw total energy
-65.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Er5P4S

Computed at

2025-02-28 15:38:11

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: agm060912908).

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 agm060912908
data_agm060912908
_cell_length_a     10.45482
_cell_length_b     10.45482
_cell_length_c     10.45482
_cell_angle_alpha  158.19968
_cell_angle_beta   149.05063
_cell_angle_gamma  38.17692
_cell_volume       217.94243
_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 0.10341 0.10341 0.00000 1.00000
  Er2 Er 0.30012 0.30012 0.00000 1.00000
  Er3 Er 0.69988 0.69988 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.89659 0.89659 0.00000 1.00000
  P1 P 0.40126 0.90126 0.50000 1.00000
  P2 P 0.80045 0.30045 0.50000 1.00000
  P3 P 0.19955 0.69955 0.50000 1.00000
  P4 P 0.59874 0.09874 0.50000 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
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