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CsFe(H4Ir)2

Alexandria ALEX

Alex-ID: agm007498283 · Space group: R-3 (#148)

Basic Information

Formula
CsFe(H4Ir)2
Alex-ID
agm007498283
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
133.86
ų
Cell a
7.8092
Å
Cell b
7.8092
Å
Cell c
7.8092
Å
α angle
34.16
°
β angle
34.16
°
γ angle
34.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFe(H4Ir)2
Cs
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.0638
eV/atom
Corrected total energy
-53.7242
eV
Raw total energy
-53.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0634
eV
DOS at Fermi level
4.6613
Total magnetisation
2.3274
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

Fe3Ir8 Cs2H7Ir FeH H2

Computed at

2024-05-29 08:20:36.836116

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: agm007498283).

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 agm007498283
data_agm007498283
_cell_length_a     7.80917
_cell_length_b     7.80917
_cell_length_c     7.80917
_cell_angle_alpha  34.15785
_cell_angle_beta   34.15785
_cell_angle_gamma  34.15785
_cell_volume       133.85996
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76944 0.76944 0.76944 1.00000
  H2 H 0.75539 0.05238 0.34553 1.00000
  H3 H 0.23056 0.23056 0.23056 1.00000
  H4 H 0.34553 0.75539 0.05238 1.00000
  H5 H 0.65447 0.24461 0.94762 1.00000
  H6 H 0.05238 0.34553 0.75539 1.00000
  H7 H 0.94762 0.65447 0.24461 1.00000
  H8 H 0.24461 0.94762 0.65447 1.00000
  Ir1 Ir 0.69744 0.69744 0.69744 1.00000
  Ir2 Ir 0.30256 0.30256 0.30256 1.00000
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