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HfMn(AlH4)2

Alexandria ALEX

Alex-ID: agm007622356 · Space group: P-1 (#2)

Basic Information

Formula
HfMn(AlH4)2
Alex-ID
agm007622356
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.75
ų
Cell a
4.1503
Å
Cell b
5.5878
Å
Cell c
6.7749
Å
α angle
127.36
°
β angle
127.92
°
γ angle
78.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMn(AlH4)2
Hf
1.00 · 8.3%
Mn
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-54.2648
eV
Raw total energy
-54.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_812_spg12

Decomposition

MnAl Mn4Al11 MnAl2H7 HfH2

Computed at

2024-02-08 01:10:49

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: agm007622356).

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 agm007622356
data_agm007622356
_cell_length_a     4.15031
_cell_length_b     5.58785
_cell_length_c     6.77491
_cell_angle_alpha  127.35828
_cell_angle_beta   127.91675
_cell_angle_gamma  78.40597
_cell_volume       94.74926
_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 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.32112 0.16609 0.81764 1.00000
  Al2 Al 0.67888 0.83391 0.18236 1.00000
  H1 H 0.51531 0.45840 0.81729 1.00000
  H2 H 0.49685 0.79451 0.67013 1.00000
  H3 H 0.48469 0.54160 0.18271 1.00000
  H4 H 0.88210 0.94725 0.69558 1.00000
  H5 H 0.11790 0.05275 0.30442 1.00000
  H6 H 0.04764 0.65053 0.88628 1.00000
  H7 H 0.95236 0.34947 0.11372 1.00000
  H8 H 0.50315 0.20549 0.32987 1.00000
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