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KMgH4Ir

Alexandria ALEX

Alex-ID: agm006917331 · Space group: I4mm (#107)

Basic Information

Formula
KMgH4Ir
Alex-ID
agm006917331
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
91.99
ų
Cell a
7.2848
Å
Cell b
7.2848
Å
Cell c
7.2848
Å
α angle
150.77
°
β angle
150.77
°
γ angle
41.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgH4Ir
K
1.00 · 14.3%
Mg
1.00 · 14.3%
H
4.00 · 57.1%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-26.4993
eV
Raw total energy
-26.4993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.5942
Total magnetisation
0.2412
μB

Additional Information

Prototype ID

ABCD4_1345_spg1

Decomposition

Mg3H5Ir2 KMgH6Ir K3H6Ir

Computed at

2024-05-29 06:16:26.554400

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: agm006917331).

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 agm006917331
data_agm006917331
_cell_length_a     7.28484
_cell_length_b     7.28484
_cell_length_c     7.28484
_cell_angle_alpha  150.76759
_cell_angle_beta   150.76759
_cell_angle_gamma  41.81582
_cell_volume       91.98609
_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
  K1 K 0.33964 0.33964 0.00000 1.00000
  Mg1 Mg 0.59346 0.59346 0.00000 1.00000
  H1 H 0.50417 0.00417 0.50000 1.00000
  H2 H 0.00417 0.50417 0.50000 1.00000
  H3 H 0.14423 0.14423 0.00000 1.00000
  H4 H 0.89420 0.89420 0.00000 1.00000
  Ir1 Ir 0.02013 0.02013 0.00000 1.00000
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