Navigation

HEAS Data Platform · Materials Science Database

MnNi(H3Ir)2

Alexandria ALEX

Alex-ID: agm007536097 · Space group: P1 (#1)

Basic Information

Formula
MnNi(H3Ir)2
Alex-ID
agm007536097
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.51
ų
Cell a
4.6874
Å
Cell b
4.4633
Å
Cell c
4.4354
Å
α angle
82.44
°
β angle
68.35
°
γ angle
67.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi(H3Ir)2
Mn
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-51.7204
eV
Raw total energy
-51.7204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.2988
Total magnetisation
4.0044
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

Mn3Ir5 NiH4 H2 MnIr3

Computed at

2024-03-15 22:41:21.040773

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: agm007536097).

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 agm007536097
data_agm007536097
_cell_length_a     4.68741
_cell_length_b     4.46330
_cell_length_c     4.43539
_cell_angle_alpha  82.43874
_cell_angle_beta   68.35293
_cell_angle_gamma  67.21633
_cell_volume       79.51322
_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
  Mn1 Mn 0.95874 0.98346 0.12503 1.00000
  Ni1 Ni 0.47593 0.74614 0.32512 1.00000
  H1 H 0.55814 0.34656 0.27692 1.00000
  H2 H 0.51758 0.57248 0.70358 1.00000
  H3 H 0.09265 0.31433 0.83768 1.00000
  H4 H 0.55984 0.07573 0.69172 1.00000
  H5 H 0.08823 0.90768 0.58081 1.00000
  H6 H 0.03961 0.36841 0.41223 1.00000
  Ir1 Ir 0.84583 0.68538 0.70815 1.00000
  Ir2 Ir 0.35138 0.33677 0.03622 1.00000
Get direct link