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Er2H6IrPt2

Alexandria ALEX

Alex-ID: agm006594643 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2H6IrPt2
Alex-ID
agm006594643
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.79
ų
Cell a
5.7293
Å
Cell b
5.7293
Å
Cell c
6.3406
Å
α angle
54.92
°
β angle
54.92
°
γ angle
46.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2H6IrPt2
Er
2.00 · 18.2%
H
6.00 · 54.5%
Ir
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.5349
eV/atom
Corrected total energy
-55.4853
eV
Raw total energy
-55.4853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1025_spg2

Decomposition

Er3Pt5 ErH6Ir ErPt3

Computed at

2024-02-28 09:51:15.442104

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: agm006594643).

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 agm006594643
data_agm006594643
_cell_length_a     5.72926
_cell_length_b     5.72926
_cell_length_c     6.34063
_cell_angle_alpha  54.91624
_cell_angle_beta   54.91624
_cell_angle_gamma  46.50522
_cell_volume       117.79012
_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 0.29267 0.29267 0.19658 1.00000
  Er2 Er 0.70733 0.70733 0.80342 1.00000
  H1 H 0.22966 0.22966 0.89342 1.00000
  H2 H 0.39399 0.82945 0.56859 1.00000
  H3 H 0.17055 0.60601 0.43141 1.00000
  H4 H 0.60601 0.17055 0.43141 1.00000
  H5 H 0.82945 0.39399 0.56859 1.00000
  H6 H 0.77034 0.77034 0.10658 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.02554 0.02554 0.18645 1.00000
  Pt2 Pt 0.97446 0.97446 0.81355 1.00000
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