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CsMnFeH6

Alexandria ALEX

Alex-ID: agm007662173 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CsMnFeH6
Alex-ID
agm007662173
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
111.16
ų
Cell a
4.5426
Å
Cell b
4.5426
Å
Cell c
5.8842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnFeH6
Cs
1.00 · 11.1%
Mn
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-37.8800
eV
Raw total energy
-37.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1073
eV
DOS at Fermi level
1.7412
Total magnetisation
4.0006
μB

Additional Information

Prototype ID

ABCD6_713_spg143

Decomposition

Cs2MnFeH6 CsH10 Mn4H3 FeH

Computed at

2024-03-10 18:17:29.666950

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: agm007662173).

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 agm007662173
data_agm007662173
_cell_length_a     4.54257
_cell_length_b     4.54257
_cell_length_c     5.88417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.72342
_cell_volume       111.15917
_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
  Cs1 Cs 0.00285 0.99715 0.50000 1.00000
  Mn1 Mn 0.67277 0.32723 0.00000 1.00000
  Fe1 Fe 0.32910 0.67090 0.00000 1.00000
  H1 H 0.47407 0.52593 0.19772 1.00000
  H2 H 0.00336 0.71251 0.00000 1.00000
  H3 H 0.68748 0.93133 0.00000 1.00000
  H4 H 0.47407 0.52593 0.80228 1.00000
  H5 H 0.28749 0.99664 0.00000 1.00000
  H6 H 0.06867 0.31252 0.00000 1.00000
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