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ErH6Ir5

Alexandria ALEX

Alex-ID: agm006532759 · Space group: P-1 (#2)

Basic Information

Formula
ErH6Ir5
Alex-ID
agm006532759
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.88
ų
Cell a
4.0053
Å
Cell b
4.7524
Å
Cell c
7.2137
Å
α angle
98.43
°
β angle
89.79
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH6Ir5
Er
1.00 · 8.3%
H
6.00 · 50.0%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
-0.1474
eV/atom
Corrected total energy
-70.0756
eV
Raw total energy
-70.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0854
eV
DOS at Fermi level
2.6223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_101_spg2

Decomposition

ErH6Ir Ir

Computed at

2024-02-28 10:24:23.334734

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: agm006532759).

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 agm006532759
data_agm006532759
_cell_length_a     4.00532
_cell_length_b     4.75243
_cell_length_c     7.21369
_cell_angle_alpha  98.42576
_cell_angle_beta   89.78879
_cell_angle_gamma  113.97377
_cell_volume       123.87564
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59441 0.29075 0.96582 1.00000
  H2 H 0.26266 0.06940 0.28629 1.00000
  H3 H 0.05198 0.55615 0.82900 1.00000
  H4 H 0.94802 0.44385 0.17100 1.00000
  H5 H 0.73734 0.93060 0.71371 1.00000
  H6 H 0.40559 0.70925 0.03418 1.00000
  Ir1 Ir 0.63368 0.27468 0.73904 1.00000
  Ir2 Ir 0.30746 0.61718 0.61554 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.69254 0.38282 0.38446 1.00000
  Ir5 Ir 0.36632 0.72532 0.26096 1.00000
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