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Er2PtS

Alexandria ALEX

Alex-ID: agm005754364 · Space group: Cmcm (#63)

Basic Information

Formula
Er2PtS
Alex-ID
agm005754364
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.17
ų
Cell a
4.1187
Å
Cell b
3.7820
Å
Cell c
11.2135
Å
α angle
99.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PtS
Er
4.00 · 50.0%
Pt
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.7772
eV/atom
Corrected total energy
-52.8996
eV
Raw total energy
-51.5727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
5.3787
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

ErPt ErS

Computed at

2023-07-13 15:11:56.098873

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: agm005754364).

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 agm005754364
data_agm005754364
_cell_length_a     4.11869
_cell_length_b     3.78201
_cell_length_c     11.21350
_cell_angle_alpha  99.70856
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.17039
_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 0.75000 0.68198 0.36396 1.00000
  Er2 Er 0.25000 0.31802 0.63604 1.00000
  Er3 Er 0.75000 0.93343 0.86685 1.00000
  Er4 Er 0.25000 0.06657 0.13315 1.00000
  Pt1 Pt 0.25000 0.45108 0.90215 1.00000
  Pt2 Pt 0.75000 0.54892 0.09785 1.00000
  S1 S 0.25000 0.19351 0.38702 1.00000
  S2 S 0.75000 0.80649 0.61298 1.00000
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