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LaMnH6

Alexandria ALEX

Alex-ID: agm076180238 · Space group: Cm (#8)

Basic Information

Formula
LaMnH6
Alex-ID
agm076180238
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
65.39
ų
Cell a
4.6769
Å
Cell b
4.6682
Å
Cell c
4.7251
Å
α angle
83.94
°
β angle
45.97
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMnH6
La
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.3124
eV/atom
Corrected total energy
-36.0346
eV
Raw total energy
-36.0346
eV

Electronic Structure

Indirect band gap
0.2889
eV
Direct band gap
0.4876
eV
DOS at Fermi level
0.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

La(MnH4)2 LaH3 H2

Computed at

2025-06-26 09:23:19

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: agm076180238).

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 agm076180238
data_agm076180238
_cell_length_a     4.67685
_cell_length_b     4.66816
_cell_length_c     4.72509
_cell_angle_alpha  83.93526
_cell_angle_beta   45.96718
_cell_angle_gamma  66.16615
_cell_volume       65.38869
_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
  La1 La 0.44228 0.68146 0.58217 1.00000
  Mn1 Mn 0.41256 0.16127 0.09219 1.00000
  H1 H 0.94828 0.21160 0.60573 1.00000
  H2 H 0.20911 0.28002 0.90659 1.00000
  H3 H 0.20945 0.55014 0.24013 1.00000
  H4 H 0.71874 0.77190 0.90630 1.00000
  H5 H 0.15753 0.98514 0.17627 1.00000
  H6 H 0.65205 0.10847 0.24062 1.00000
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