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CdFe2SiH8

Alexandria ALEX

Alex-ID: agm007446790 · Space group: P-1 (#2)

Basic Information

Formula
CdFe2SiH8
Alex-ID
agm007446790
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.46
ų
Cell a
4.0633
Å
Cell b
4.5762
Å
Cell c
6.3873
Å
α angle
92.05
°
β angle
73.29
°
γ angle
124.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe2SiH8
Cd
1.00 · 8.3%
Fe
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2438
eV/atom
Formation energy
0.1023
eV/atom
Corrected total energy
-47.9627
eV
Raw total energy
-47.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4964
eV
DOS at Fermi level
0.9871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

CdH4 Fe3Si SiH20 FeSi

Computed at

2024-10-14 17:59:12.523853

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: agm007446790).

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 agm007446790
data_agm007446790
_cell_length_a     4.06334
_cell_length_b     4.57624
_cell_length_c     6.38728
_cell_angle_alpha  92.05297
_cell_angle_beta   73.29105
_cell_angle_gamma  124.55858
_cell_volume       92.45566
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.60858 0.37762 0.12840 1.00000
  Fe2 Fe 0.39142 0.62238 0.87160 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36107 0.48858 0.29334 1.00000
  H2 H 0.52140 0.02636 0.23140 1.00000
  H3 H 0.05567 0.52000 0.14264 1.00000
  H4 H 0.63893 0.51142 0.70666 1.00000
  H5 H 0.94433 0.48000 0.85736 1.00000
  H6 H 0.47860 0.97364 0.76860 1.00000
  H7 H 0.20182 0.51873 0.68736 1.00000
  H8 H 0.79818 0.48127 0.31264 1.00000
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