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Er2Si3Pt4Rh

Alexandria ALEX

Alex-ID: agm004515136 · Space group: P-4m2 (#115)

Basic Information

Formula
Er2Si3Pt4Rh
Alex-ID
agm004515136
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
174.14
ų
Cell a
3.9514
Å
Cell b
3.9514
Å
Cell c
11.1531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si3Pt4Rh
Er
2.00 · 20.0%
Si
3.00 · 30.0%
Pt
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.9332
eV/atom
Corrected total energy
-66.4298
eV
Raw total energy
-66.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

ErSiPt2 SiRh

Computed at

2022-06-21 21:23:00.237072

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: agm004515136).

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 agm004515136
data_agm004515136
_cell_length_a     3.95137
_cell_length_b     3.95137
_cell_length_c     11.15308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.13638
_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 0.50000 0.00000 0.25347 1.00000
  Er2 Er 0.00000 0.50000 0.74653 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.86802 1.00000
  Si3 Si 0.00000 0.50000 0.13198 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.66158 1.00000
  Pt4 Pt 0.00000 0.50000 0.33842 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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