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Hf2MnH6Ir

Alexandria ALEX

Alex-ID: agm007241557 · Space group: Cm (#8)

Basic Information

Formula
Hf2MnH6Ir
Alex-ID
agm007241557
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.74
ų
Cell a
4.4743
Å
Cell b
4.4742
Å
Cell c
5.3031
Å
α angle
115.55
°
β angle
115.55
°
γ angle
88.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MnH6Ir
Hf
2.00 · 20.0%
Mn
1.00 · 10.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-60.3375
eV
Raw total energy
-60.3375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
2.7601
Total magnetisation
2.3046
μB

Additional Information

Prototype ID

ABC2D6_378_spg139

Decomposition

HfHIr HfMnH5

Computed at

2024-05-09 21:15:30.751921

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: agm007241557).

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 agm007241557
data_agm007241557
_cell_length_a     4.47433
_cell_length_b     4.47423
_cell_length_c     5.30306
_cell_angle_alpha  115.55265
_cell_angle_beta   115.55087
_cell_angle_gamma  88.47379
_cell_volume       84.73863
_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
  Hf1 Hf 0.72247 0.22642 0.44835 1.00000
  Hf2 Hf 0.22688 0.72195 0.44832 1.00000
  Mn1 Mn 0.94624 0.94573 0.92587 1.00000
  H1 H 0.15508 0.15457 0.81126 1.00000
  H2 H 0.73886 0.73840 0.53215 1.00000
  H3 H 0.83094 0.83045 0.15377 1.00000
  H4 H 0.31901 0.82355 0.14122 1.00000
  H5 H 0.26908 0.26855 0.49152 1.00000
  H6 H 0.82406 0.31852 0.14120 1.00000
  Ir1 Ir 0.46634 0.46585 0.90428 1.00000
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