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MnCr2SiH8

Alexandria ALEX

Alex-ID: agm007462399 · Space group: P1 (#1)

Basic Information

Formula
MnCr2SiH8
Alex-ID
agm007462399
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.23
ų
Cell a
4.5274
Å
Cell b
4.6827
Å
Cell c
4.8172
Å
α angle
116.78
°
β angle
99.15
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2SiH8
Mn
1.00 · 8.3%
Cr
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
0.0411
eV/atom
Corrected total energy
-59.2639
eV
Raw total energy
-59.2639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.8496
Total magnetisation
6.0387
μB

Additional Information

Prototype ID

ABC2D8_1481_spg1

Decomposition

MnCrH2 Cr3Si MnSi SiH20

Computed at

2025-05-28 05:44:06

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: agm007462399).

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 agm007462399
data_agm007462399
_cell_length_a     4.52742
_cell_length_b     4.68274
_cell_length_c     4.81723
_cell_angle_alpha  116.78321
_cell_angle_beta   99.15215
_cell_angle_gamma  107.93490
_cell_volume       81.23466
_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 0.96590 0.03693 0.95253 1.00000
  Cr1 Cr 0.61441 0.22585 0.39308 1.00000
  Cr2 Cr 0.29352 0.71169 0.55724 1.00000
  Si1 Si 0.11992 0.14543 0.54305 1.00000
  H1 H 0.34115 0.98631 0.98004 1.00000
  H2 H 0.98188 0.61631 0.71865 1.00000
  H3 H 0.76267 0.90562 0.19398 1.00000
  H4 H 0.90408 0.43113 0.22210 1.00000
  H5 H 0.37685 0.78965 0.25841 1.00000
  H6 H 0.66516 0.10550 0.71938 1.00000
  H7 H 0.59217 0.61725 0.73152 1.00000
  H8 H 0.38239 0.42840 0.22996 1.00000
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