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ScMnCuH6

Alexandria ALEX

Alex-ID: agm007016762 · Space group: Imma (#74)

Basic Information

Formula
ScMnCuH6
Alex-ID
agm007016762
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
164.50
ų
Cell a
6.8097
Å
Cell b
6.8097
Å
Cell c
6.8097
Å
α angle
138.68
°
β angle
126.52
°
γ angle
69.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnCuH6
Sc
2.00 · 11.1%
Mn
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-80.4878
eV
Raw total energy
-80.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
5.4706
Total magnetisation
2.0011
μB

Additional Information

Prototype ID

ABCD6_683_spg12

Decomposition

MnH2 Sc2MnH6 Cu CuH4

Computed at

2024-01-28 05:13:36.731616

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: agm007016762).

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 agm007016762
data_agm007016762
_cell_length_a     6.80967
_cell_length_b     6.80967
_cell_length_c     6.80967
_cell_angle_alpha  138.68013
_cell_angle_beta   126.52462
_cell_angle_gamma  69.74474
_cell_volume       164.49567
_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 0.74927 0.99927 0.75000 1.00000
  Sc2 Sc 0.25073 0.00073 0.25000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.68833 0.43833 0.25000 1.00000
  H2 H 0.08317 0.83317 0.25000 1.00000
  H3 H 0.08661 0.85894 0.75061 1.00000
  H4 H 0.60832 0.33599 0.74939 1.00000
  H5 H 0.08661 0.33599 0.22767 1.00000
  H6 H 0.60832 0.85894 0.27233 1.00000
  H7 H 0.31167 0.56167 0.75000 1.00000
  H8 H 0.91683 0.16683 0.75000 1.00000
  H9 H 0.91339 0.14106 0.24939 1.00000
  H10 H 0.39168 0.66401 0.25061 1.00000
  H11 H 0.91339 0.66401 0.77233 1.00000
  H12 H 0.39168 0.14106 0.72767 1.00000
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