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Er2Si5RuPt2

Alexandria ALEX

Alex-ID: agm044258185 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Er2Si5RuPt2
Alex-ID
agm044258185
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
334.12
ų
Cell a
8.1210
Å
Cell b
8.1210
Å
Cell c
8.1210
Å
α angle
137.54
°
β angle
104.18
°
γ angle
90.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si5RuPt2
Er
4.00 · 20.0%
Si
10.00 · 50.0%
Ru
2.00 · 10.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9653
eV/atom
Corrected total energy
-134.4927
eV
Raw total energy
-134.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
5.2823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Er2Si5RuPt2

Computed at

2024-09-25 04:24:51.900977

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: agm044258185).

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 agm044258185
data_agm044258185
_cell_length_a     8.12103
_cell_length_b     8.12103
_cell_length_c     8.12103
_cell_angle_alpha  137.54169
_cell_angle_beta   104.17615
_cell_angle_gamma  90.99284
_cell_volume       334.11565
_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 0.39923 0.13015 0.26908 1.00000
  Er2 Er 0.86108 0.63015 0.23092 1.00000
  Er3 Er 0.60077 0.86985 0.73092 1.00000
  Er4 Er 0.13892 0.36985 0.76908 1.00000
  Si1 Si 0.74584 0.39710 0.34874 1.00000
  Si2 Si 0.04836 0.89710 0.15126 1.00000
  Si3 Si 0.25416 0.60290 0.65126 1.00000
  Si4 Si 0.95164 0.10290 0.84874 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.22213 0.97213 0.75000 1.00000
  Si8 Si 0.77787 0.02787 0.25000 1.00000
  Si9 Si 0.77787 0.52787 0.75000 1.00000
  Si10 Si 0.22213 0.47213 0.25000 1.00000
  Ru1 Ru 0.00000 0.75000 0.75000 1.00000
  Ru2 Ru 0.00000 0.25000 0.25000 1.00000
  Pt1 Pt 0.47438 0.36011 0.11427 1.00000
  Pt2 Pt 0.24584 0.86011 0.38573 1.00000
  Pt3 Pt 0.52562 0.63989 0.88573 1.00000
  Pt4 Pt 0.75416 0.13989 0.61427 1.00000
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