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MgFeH6Os

Alexandria ALEX

Alex-ID: agm007015601 · Space group: Imma (#74)

Basic Information

Formula
MgFeH6Os
Alex-ID
agm007015601
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
130.73
ų
Cell a
5.7853
Å
Cell b
5.7853
Å
Cell c
5.7853
Å
α angle
118.26
°
β angle
126.50
°
γ angle
86.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFeH6Os
Mg
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
-0.0126
eV/atom
Corrected total energy
-81.6774
eV
Raw total energy
-81.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
2.6943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_121_spg74

Decomposition

FeH Mg2H6Os H2 Os

Computed at

2024-03-05 16:19:35.379200

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: agm007015601).

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 agm007015601
data_agm007015601
_cell_length_a     5.78534
_cell_length_b     5.78534
_cell_length_c     5.78534
_cell_angle_alpha  118.26021
_cell_angle_beta   126.50458
_cell_angle_gamma  86.07999
_cell_volume       130.72510
_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
  Mg1 Mg 0.93506 0.68506 0.25000 1.00000
  Mg2 Mg 0.06494 0.31494 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  H1 H 0.38393 0.63393 0.75000 1.00000
  H2 H 0.84831 0.09831 0.75000 1.00000
  H3 H 0.39896 0.12883 0.74339 1.00000
  H4 H 0.88544 0.65556 0.75661 1.00000
  H5 H 0.88544 0.12883 0.22987 1.00000
  H6 H 0.39896 0.65556 0.27013 1.00000
  H7 H 0.61607 0.36607 0.25000 1.00000
  H8 H 0.15169 0.90169 0.25000 1.00000
  H9 H 0.60104 0.87117 0.25661 1.00000
  H10 H 0.11456 0.34444 0.24339 1.00000
  H11 H 0.11456 0.87117 0.77013 1.00000
  H12 H 0.60104 0.34444 0.72987 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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