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MgCr(H4Ir)2

Alexandria ALEX

Alex-ID: agm007164774 · Space group: P1 (#1)

Basic Information

Formula
MgCr(H4Ir)2
Alex-ID
agm007164774
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.56
ų
Cell a
4.4597
Å
Cell b
5.2959
Å
Cell c
5.0073
Å
α angle
75.35
°
β angle
71.10
°
γ angle
65.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr(H4Ir)2
Mg
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.0929
eV/atom
Corrected total energy
-55.9724
eV
Raw total energy
-55.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3279
eV
DOS at Fermi level
1.0391
Total magnetisation
4.0003
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Cr2HIr2 CrIr3 Mg3(H6Ir)2 H2

Computed at

2025-05-28 05:07:46

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: agm007164774).

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 agm007164774
data_agm007164774
_cell_length_a     4.45972
_cell_length_b     5.29595
_cell_length_c     5.00730
_cell_angle_alpha  75.34552
_cell_angle_beta   71.10017
_cell_angle_gamma  65.12030
_cell_volume       100.56160
_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
  Mg1 Mg 0.36891 0.52916 0.51919 1.00000
  Cr1 Cr 0.04014 0.01605 0.91100 1.00000
  H1 H 0.17515 0.21265 0.47485 1.00000
  H2 H 0.68895 0.08760 0.26553 1.00000
  H3 H 0.92294 0.84193 0.69191 1.00000
  H4 H 0.94638 0.53442 0.18929 1.00000
  H5 H 0.91476 0.41436 0.73396 1.00000
  H6 H 0.33511 0.91956 0.17564 1.00000
  H7 H 0.57092 0.22254 0.78576 1.00000
  H8 H 0.47304 0.81093 0.68973 1.00000
  Ir1 Ir 0.36136 0.25412 0.12837 1.00000
  Ir2 Ir 0.70235 0.65669 0.93477 1.00000
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