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KMgH4Ir

Alexandria ALEX

Alex-ID: agm007657753 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KMgH4Ir
Alex-ID
agm007657753
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
180.06
ų
Cell a
5.0153
Å
Cell b
4.1275
Å
Cell c
8.6985
Å
α angle
89.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgH4Ir
K
2.00 · 14.3%
Mg
2.00 · 14.3%
H
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
-0.2621
eV/atom
Corrected total energy
-52.7031
eV
Raw total energy
-52.7031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1126
eV
DOS at Fermi level
4.3541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1262_spg11

Decomposition

Mg3H5Ir2 KMgH6Ir K3H6Ir

Computed at

2024-03-15 17:55:18.716510

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: agm007657753).

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 agm007657753
data_agm007657753
_cell_length_a     5.01527
_cell_length_b     4.12750
_cell_length_c     8.69854
_cell_angle_alpha  89.56497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.05918
_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 0.25000 0.24806 0.13515 1.00000
  K2 K 0.75000 0.75194 0.86485 1.00000
  Mg1 Mg 0.25000 0.75218 0.46676 1.00000
  Mg2 Mg 0.75000 0.24782 0.53324 1.00000
  H1 H 0.54960 0.74580 0.16097 1.00000
  H2 H 0.04960 0.25420 0.83903 1.00000
  H3 H 0.45040 0.25420 0.83903 1.00000
  H4 H 0.95040 0.74580 0.16097 1.00000
  H5 H 0.25000 0.82573 0.70337 1.00000
  H6 H 0.75000 0.17427 0.29663 1.00000
  H7 H 0.25000 0.24996 0.49630 1.00000
  H8 H 0.75000 0.75004 0.50370 1.00000
  Ir1 Ir 0.25000 0.24245 0.68879 1.00000
  Ir2 Ir 0.75000 0.75755 0.31121 1.00000
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