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Mn2CrSnH6

Alexandria ALEX

Alex-ID: agm007889869 · Space group: C2/c (#15)

Basic Information

Formula
Mn2CrSnH6
Alex-ID
agm007889869
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.78
ų
Cell a
4.8508
Å
Cell b
4.8508
Å
Cell c
8.1766
Å
α angle
88.65
°
β angle
88.65
°
γ angle
114.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrSnH6
Mn
4.00 · 20.0%
Cr
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
0.0550
eV/atom
Corrected total energy
-101.7082
eV
Raw total energy
-101.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
7.8735
Total magnetisation
14.2298
μB

Additional Information

Prototype ID

ABC2D6_836_spg15

Decomposition

MnH2 MnCrH2 SnH2

Computed at

2024-02-09 11:56:15

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: agm007889869).

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 agm007889869
data_agm007889869
_cell_length_a     4.85085
_cell_length_b     4.85085
_cell_length_c     8.17662
_cell_angle_alpha  88.65100
_cell_angle_beta   88.65100
_cell_angle_gamma  114.59608
_cell_volume       174.77790
_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
  Mn1 Mn 0.09218 0.31146 0.43700 1.00000
  Mn2 Mn 0.68854 0.90782 0.06300 1.00000
  Mn3 Mn 0.90782 0.68854 0.56300 1.00000
  Mn4 Mn 0.31146 0.09218 0.93700 1.00000
  Cr1 Cr 0.82968 0.17032 0.75000 1.00000
  Cr2 Cr 0.17032 0.82968 0.25000 1.00000
  Sn1 Sn 0.40710 0.59290 0.75000 1.00000
  Sn2 Sn 0.59290 0.40710 0.25000 1.00000
  H1 H 0.45327 0.09771 0.73918 1.00000
  H2 H 0.90229 0.54673 0.76082 1.00000
  H3 H 0.54673 0.90229 0.26082 1.00000
  H4 H 0.09771 0.45327 0.23918 1.00000
  H5 H 0.06129 0.07741 0.61542 1.00000
  H6 H 0.92259 0.93871 0.88458 1.00000
  H7 H 0.93871 0.92259 0.38458 1.00000
  H8 H 0.07741 0.06129 0.11542 1.00000
  H9 H 0.72201 0.24072 0.94604 1.00000
  H10 H 0.75928 0.27799 0.55396 1.00000
  H11 H 0.27799 0.75928 0.05396 1.00000
  H12 H 0.24072 0.72201 0.44604 1.00000
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