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ErSiPt3

Alexandria ALEX

Alex-ID: agm005805880 · Space group: Pmn2_1 (#31)

Basic Information

Formula
ErSiPt3
Alex-ID
agm005805880
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
182.70
ų
Cell a
7.1135
Å
Cell b
4.5405
Å
Cell c
5.6567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiPt3
Er
2.00 · 20.0%
Si
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-1.0020
eV/atom
Corrected total energy
-66.5195
eV
Raw total energy
-66.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7776_spg31

Decomposition

Er3Si2Pt7 SiPt2

Computed at

2023-07-05 19:44:36.732645

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: agm005805880).

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 agm005805880
data_agm005805880
_cell_length_a     7.11351
_cell_length_b     4.54048
_cell_length_c     5.65670
_cell_angle_alpha  90.00004
_cell_angle_beta   89.99893
_cell_angle_gamma  90.00040
_cell_volume       182.70416
_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 0.40353 0.14324 0.29924 1.00000
  Er2 Er 0.90353 0.20954 0.79924 1.00000
  Si1 Si 0.87868 0.53133 0.29921 1.00000
  Si2 Si 0.37868 0.82144 0.79921 1.00000
  Pt1 Pt 0.49020 0.29958 0.79923 1.00000
  Pt2 Pt 0.67472 0.77827 0.04227 1.00000
  Pt3 Pt 0.17472 0.57451 0.54227 1.00000
  Pt4 Pt 0.99020 0.05319 0.29923 1.00000
  Pt5 Pt 0.17474 0.57451 0.05619 1.00000
  Pt6 Pt 0.67474 0.77827 0.55619 1.00000
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