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ErIrPt

Alexandria ALEX

Alex-ID: agm005698363 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ErIrPt
Alex-ID
agm005698363
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
109.80
ų
Cell a
5.3814
Å
Cell b
5.3814
Å
Cell c
5.3814
Å
α angle
89.59
°
β angle
120.35
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIrPt
Er
2.00 · 33.3%
Ir
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.9215
eV/atom
Corrected total energy
-44.5530
eV
Raw total energy
-44.5530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
4.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Er3Pt5 ErIr2 ErPt3

Computed at

2023-06-17 07:20:05.831430

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: agm005698363).

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 agm005698363
data_agm005698363
_cell_length_a     5.38143
_cell_length_b     5.38143
_cell_length_c     5.38143
_cell_angle_alpha  89.58536
_cell_angle_beta   120.34992
_cell_angle_gamma  120.12956
_cell_volume       109.79626
_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 0.25000 0.12333 0.87333 1.00000
  Er2 Er 0.75000 0.87667 0.12667 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
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