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Er3(InPt)4

Alexandria ALEX

Alex-ID: agm005699863 · Space group: Immm (#71)

Basic Information

Formula
Er3(InPt)4
Alex-ID
agm005699863
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
239.27
ų
Cell a
3.7267
Å
Cell b
8.0097
Å
Cell c
9.1523
Å
α angle
115.95
°
β angle
101.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(InPt)4
Er
3.00 · 27.3%
In
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.8424
eV/atom
Corrected total energy
-58.3853
eV
Raw total energy
-58.3853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

ErInPt ErInPt2 In2Pt

Computed at

2023-06-29 20:10:54.481678

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: agm005699863).

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 agm005699863
data_agm005699863
_cell_length_a     3.72669
_cell_length_b     8.00973
_cell_length_c     9.15229
_cell_angle_alpha  115.94965
_cell_angle_beta   101.74716
_cell_angle_gamma  90.00000
_cell_volume       239.27030
_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 0.10628 0.10628 0.21256 1.00000
  Er2 Er 0.89372 0.89372 0.78744 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  In1 In 0.33381 0.13963 0.66761 1.00000
  In2 In 0.66619 0.47202 0.33239 1.00000
  In3 In 0.66619 0.86037 0.33239 1.00000
  In4 In 0.33381 0.52798 0.66761 1.00000
  Pt1 Pt 0.24669 0.74669 0.49339 1.00000
  Pt2 Pt 0.75331 0.25331 0.50661 1.00000
  Pt3 Pt 0.50000 0.79729 1.00000 1.00000
  Pt4 Pt 0.50000 0.20271 0.00000 1.00000
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