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Er3IrPt2

Alexandria ALEX

Alex-ID: agm005707274 · Space group: Cmmm (#65)

Basic Information

Formula
Er3IrPt2
Alex-ID
agm005707274
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.30
ų
Cell a
4.8784
Å
Cell b
7.7161
Å
Cell c
6.8410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3IrPt2
Er
6.00 · 50.0%
Ir
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.1310
eV/atom
Corrected total energy
-83.0236
eV
Raw total energy
-83.0236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.7856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Er6Ir5Pt ErPt

Computed at

2023-08-17 17:35:49.432202

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: agm005707274).

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 agm005707274
data_agm005707274
_cell_length_a     4.87837
_cell_length_b     7.71610
_cell_length_c     6.84100
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00007
_cell_angle_gamma  71.57178
_cell_volume       244.30436
_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 0.83161 0.33683 0.75421 1.00000
  Er2 Er 0.49999 0.00000 0.24701 1.00000
  Er3 Er 0.16839 0.66317 0.24579 1.00000
  Er4 Er 0.83157 0.33683 0.24579 1.00000
  Er5 Er 0.16843 0.66317 0.75421 1.00000
  Er6 Er 0.50001 0.00000 0.75299 1.00000
  Ir1 Ir 0.33310 0.33380 1.00000 1.00000
  Ir2 Ir 0.66690 0.66620 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.33406 0.33189 0.50000 1.00000
  Pt4 Pt 0.66594 0.66811 0.50000 1.00000
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