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ScMnH6

Alexandria ALEX

Alex-ID: agm079230583 · Space group: Cm (#8)

Basic Information

Formula
ScMnH6
Alex-ID
agm079230583
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
54.26
ų
Cell a
4.4755
Å
Cell b
4.4755
Å
Cell c
4.5134
Å
α angle
64.87
°
β angle
115.13
°
γ angle
137.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnH6
Sc
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.2416
eV/atom
Corrected total energy
-36.8724
eV
Raw total energy
-36.8724
eV

Electronic Structure

Indirect band gap
0.4658
eV
Direct band gap
0.9796
eV
DOS at Fermi level
-0.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

MnH2 Sc2MnH6 H2

Computed at

2025-06-26 12:12:23

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: agm079230583).

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 agm079230583
data_agm079230583
_cell_length_a     4.47548
_cell_length_b     4.47548
_cell_length_c     4.51343
_cell_angle_alpha  64.87438
_cell_angle_beta   115.12562
_cell_angle_gamma  137.61506
_cell_volume       54.25564
_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
  Sc1 Sc 0.36212 0.63788 0.44705 1.00000
  Mn1 Mn 0.89502 0.10498 0.95832 1.00000
  H1 H 0.76849 0.23151 0.14294 1.00000
  H2 H 0.07664 0.92336 0.31498 1.00000
  H3 H 0.46494 0.53506 0.00518 1.00000
  H4 H 0.00702 0.99298 0.74560 1.00000
  H5 H 0.52803 0.09772 0.69090 1.00000
  H6 H 0.90228 0.47197 0.69090 1.00000
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