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AcMn2SiH8

Alexandria ALEX

Alex-ID: agm007474970 · Space group: C2 (#5)

Basic Information

Formula
AcMn2SiH8
Alex-ID
agm007474970
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
97.12
ų
Cell a
4.3658
Å
Cell b
4.3658
Å
Cell c
6.5766
Å
α angle
69.79
°
β angle
69.79
°
γ angle
57.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMn2SiH8
Ac
1.00 · 8.3%
Mn
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-56.5825
eV
Raw total energy
-56.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
2.0729
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

Ac(MnH4)2 SiH20 AcH3 MnSi

Computed at

2024-02-09 13:28:33

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: agm007474970).

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 agm007474970
data_agm007474970
_cell_length_a     4.36583
_cell_length_b     4.36583
_cell_length_c     6.57664
_cell_angle_alpha  69.78728
_cell_angle_beta   69.78728
_cell_angle_gamma  57.45237
_cell_volume       97.11905
_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
  Ac1 Ac 0.48415 0.51585 0.50000 1.00000
  Mn1 Mn 0.64568 0.74476 0.88843 1.00000
  Mn2 Mn 0.25524 0.35432 0.11157 1.00000
  Si1 Si 0.96298 0.03702 0.00000 1.00000
  H1 H 0.08686 0.09926 0.29508 1.00000
  H2 H 0.41817 0.19535 0.88151 1.00000
  H3 H 0.90074 0.91314 0.70492 1.00000
  H4 H 0.80465 0.58183 0.11849 1.00000
  H5 H 0.89508 0.42160 0.74507 1.00000
  H6 H 0.05841 0.59040 0.30331 1.00000
  H7 H 0.40960 0.94159 0.69669 1.00000
  H8 H 0.57840 0.10492 0.25493 1.00000
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