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ScMnSiH

Alexandria ALEX

Alex-ID: agm006912596 · Space group: P4/nmm (#129)

Basic Information

Formula
ScMnSiH
Alex-ID
agm006912596
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
97.89
ų
Cell a
3.7043
Å
Cell b
3.7043
Å
Cell c
7.1338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnSiH
Sc
2.00 · 25.0%
Mn
2.00 · 25.0%
Si
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.6321
eV/atom
Corrected total energy
-53.3844
eV
Raw total energy
-53.3844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
3.1431
Total magnetisation
3.8300
μB

Additional Information

Prototype ID

ABCD_62_spg129

Decomposition

Sc(MnSi)2 ScH2

Computed at

2024-04-07 10:30:43

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: agm006912596).

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 agm006912596
data_agm006912596
_cell_length_a     3.70427
_cell_length_b     3.70427
_cell_length_c     7.13383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.88782
_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
  Sc1 Sc 0.50000 0.00000 0.35372 1.00000
  Sc2 Sc 0.00000 0.50000 0.64628 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.79480 1.00000
  Si2 Si 0.00000 0.50000 0.20520 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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