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SrMn4NbH6

Alexandria ALEX

Alex-ID: agm007014559 · Space group: P6/mmm (#191)

Basic Information

Formula
SrMn4NbH6
Alex-ID
agm007014559
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.43
ų
Cell a
4.3561
Å
Cell b
4.3561
Å
Cell c
7.3890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn4NbH6
Sr
1.00 · 8.3%
Mn
4.00 · 33.3%
Nb
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.1329
eV/atom
Corrected total energy
-69.4705
eV
Raw total energy
-69.4705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
6.4891
Total magnetisation
6.4565
μB

Additional Information

Prototype ID

ABC4D6_73_spg191

Decomposition

Mn2H Sr2MnH6 NbH2 Mn2Nb

Computed at

2024-01-28 02:23:05.857245

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: agm007014559).

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 agm007014559
data_agm007014559
_cell_length_a     4.35607
_cell_length_b     4.35607
_cell_length_c     7.38904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.42523
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.16251 1.00000
  Mn2 Mn 0.33333 0.66667 0.16251 1.00000
  Mn3 Mn 0.33333 0.66667 0.83749 1.00000
  Mn4 Mn 0.66667 0.33333 0.83749 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.31954 1.00000
  H2 H 0.50000 0.50000 0.68046 1.00000
  H3 H 0.50000 0.00000 0.31954 1.00000
  H4 H 0.00000 0.50000 0.31954 1.00000
  H5 H 0.50000 0.00000 0.68046 1.00000
  H6 H 0.00000 0.50000 0.68046 1.00000
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