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CsMn2InH6

Alexandria ALEX

Alex-ID: agm008024264 · Space group: Cmcm (#63)

Basic Information

Formula
CsMn2InH6
Alex-ID
agm008024264
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
316.17
ų
Cell a
8.4519
Å
Cell b
8.4519
Å
Cell c
5.2233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn2InH6
Cs
2.00 · 10.0%
Mn
4.00 · 20.0%
In
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-80.9753
eV
Raw total energy
-80.9753
eV

Electronic Structure

Indirect band gap
0.0866
eV
Direct band gap
0.0866
eV
DOS at Fermi level
3.5833
Total magnetisation
15.0730
μB

Additional Information

Prototype ID

ABC2D6_1040_spg15

Decomposition

CsInH2 MnH2

Computed at

2024-02-08 07:43:56

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: agm008024264).

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 agm008024264
data_agm008024264
_cell_length_a     8.45193
_cell_length_b     8.45193
_cell_length_c     5.22330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.07624
_cell_volume       316.16646
_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 0.66637 0.33363 0.25000 1.00000
  Cs2 Cs 0.33363 0.66637 0.75000 1.00000
  Mn1 Mn 0.89952 0.75474 0.75000 1.00000
  Mn2 Mn 0.24526 0.10048 0.75000 1.00000
  Mn3 Mn 0.10048 0.24526 0.25000 1.00000
  Mn4 Mn 0.75474 0.89952 0.25000 1.00000
  In1 In 0.08508 0.91492 0.25000 1.00000
  In2 In 0.91492 0.08508 0.75000 1.00000
  H1 H 0.55018 0.88848 0.25000 1.00000
  H2 H 0.11152 0.44982 0.25000 1.00000
  H3 H 0.44982 0.11152 0.75000 1.00000
  H4 H 0.88848 0.55018 0.75000 1.00000
  H5 H 0.74824 0.74824 0.00000 1.00000
  H6 H 0.25176 0.25176 0.50000 1.00000
  H7 H 0.25176 0.25176 0.00000 1.00000
  H8 H 0.74824 0.74824 0.50000 1.00000
  H9 H 0.86518 0.13482 0.40801 1.00000
  H10 H 0.86518 0.13482 0.09199 1.00000
  H11 H 0.13482 0.86518 0.59199 1.00000
  H12 H 0.13482 0.86518 0.90801 1.00000
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