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Ca(FeH2)6

Alexandria ALEX

Alex-ID: agm007350000 · Space group: C2/m (#12)

Basic Information

Formula
Ca(FeH2)6
Alex-ID
agm007350000
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.29
ų
Cell a
4.9845
Å
Cell b
4.9845
Å
Cell c
6.8205
Å
α angle
85.35
°
β angle
85.35
°
γ angle
119.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(FeH2)6
Ca
1.00 · 5.3%
Fe
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-91.0318
eV
Raw total energy
-91.0318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.8548
Total magnetisation
12.7775
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

FeH Ca2FeH6 H2

Computed at

2024-07-09 12:32:20.681672

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: agm007350000).

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 agm007350000
data_agm007350000
_cell_length_a     4.98453
_cell_length_b     4.98453
_cell_length_c     6.82045
_cell_angle_alpha  85.35196
_cell_angle_beta   85.35196
_cell_angle_gamma  119.01645
_cell_volume       146.28565
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.65825 0.34175 0.50000 1.00000
  Fe2 Fe 0.63417 0.02002 0.15346 1.00000
  Fe3 Fe 0.97998 0.36583 0.84654 1.00000
  Fe4 Fe 0.34175 0.65825 0.50000 1.00000
  Fe5 Fe 0.36583 0.97998 0.84654 1.00000
  Fe6 Fe 0.02002 0.63417 0.15346 1.00000
  H1 H 0.97555 0.69089 0.91009 1.00000
  H2 H 0.55082 0.55082 0.63435 1.00000
  H3 H 0.69089 0.97555 0.91009 1.00000
  H4 H 0.02445 0.30911 0.08991 1.00000
  H5 H 0.44918 0.44918 0.36565 1.00000
  H6 H 0.30911 0.02445 0.08991 1.00000
  H7 H 0.97523 0.54125 0.62644 1.00000
  H8 H 0.15211 0.15211 0.79990 1.00000
  H9 H 0.45875 0.02477 0.37356 1.00000
  H10 H 0.02477 0.45875 0.37356 1.00000
  H11 H 0.84789 0.84789 0.20010 1.00000
  H12 H 0.54125 0.97523 0.62644 1.00000
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