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SrMnCuH6

Alexandria ALEX

Alex-ID: agm007017737 · Space group: Imma (#74)

Basic Information

Formula
SrMnCuH6
Alex-ID
agm007017737
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
157.06
ų
Cell a
6.0721
Å
Cell b
6.0721
Å
Cell c
6.0721
Å
α angle
118.55
°
β angle
122.31
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnCuH6
Sr
2.00 · 11.1%
Mn
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.1718
eV/atom
Corrected total energy
-72.0066
eV
Raw total energy
-72.0066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
5.3550
Total magnetisation
3.6128
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

SrMnCuH6

Computed at

2024-01-28 02:32:14.664931

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: agm007017737).

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 agm007017737
data_agm007017737
_cell_length_a     6.07215
_cell_length_b     6.07215
_cell_length_c     6.07215
_cell_angle_alpha  118.54826
_cell_angle_beta   122.30643
_cell_angle_gamma  89.29260
_cell_volume       157.06076
_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
  Sr1 Sr 0.61856 0.86856 0.75000 1.00000
  Sr2 Sr 0.38144 0.13144 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 0.65823 0.40823 0.25000 1.00000
  H2 H 0.08536 0.83536 0.25000 1.00000
  H3 H 0.10435 0.82757 0.68126 1.00000
  H4 H 0.64631 0.42309 0.81874 1.00000
  H5 H 0.10435 0.42309 0.27677 1.00000
  H6 H 0.64631 0.82757 0.22323 1.00000
  H7 H 0.34177 0.59177 0.75000 1.00000
  H8 H 0.91464 0.16464 0.75000 1.00000
  H9 H 0.89565 0.17243 0.31874 1.00000
  H10 H 0.35369 0.57691 0.18126 1.00000
  H11 H 0.89565 0.57691 0.72323 1.00000
  H12 H 0.35369 0.17243 0.77677 1.00000
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