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Er2(H2Ir)3

Alexandria ALEX

Alex-ID: agm006594635 · Space group: C2/m (#12)

Basic Information

Formula
Er2(H2Ir)3
Alex-ID
agm006594635
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.05
ų
Cell a
5.7453
Å
Cell b
5.7453
Å
Cell c
5.6155
Å
α angle
59.53
°
β angle
59.53
°
γ angle
48.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(H2Ir)3
Er
2.00 · 18.2%
H
6.00 · 54.5%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
-0.4529
eV/atom
Corrected total energy
-60.1290
eV
Raw total energy
-60.1290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_721_spg71

Decomposition

ErH6Ir ErIr2

Computed at

2024-02-28 09:51:03.892516

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: agm006594635).

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 agm006594635
data_agm006594635
_cell_length_a     5.74529
_cell_length_b     5.74529
_cell_length_c     5.61548
_cell_angle_alpha  59.53404
_cell_angle_beta   59.53404
_cell_angle_gamma  48.29059
_cell_volume       115.04825
_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 0.30710 0.30710 0.66711 1.00000
  Er2 Er 0.69290 0.69290 0.33289 1.00000
  H1 H 0.18852 0.18852 0.43131 1.00000
  H2 H 0.39486 0.85489 0.05350 1.00000
  H3 H 0.14511 0.60514 0.94650 1.00000
  H4 H 0.60514 0.14511 0.94650 1.00000
  H5 H 0.85489 0.39486 0.05350 1.00000
  H6 H 0.81148 0.81148 0.56869 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00915 0.00915 0.73497 1.00000
  Ir3 Ir 0.99085 0.99085 0.26503 1.00000
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