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CaFe(ReH4)2

Alexandria ALEX

Alex-ID: agm007462834 · Space group: C2 (#5)

Basic Information

Formula
CaFe(ReH4)2
Alex-ID
agm007462834
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
103.69
ų
Cell a
4.5033
Å
Cell b
4.5033
Å
Cell c
6.4607
Å
α angle
69.21
°
β angle
69.21
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe(ReH4)2
Ca
1.00 · 8.3%
Fe
1.00 · 8.3%
Re
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-62.5550
eV
Raw total energy
-62.5550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
3.3418
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

CaReH9 Fe7Re6 Ca2FeH6 Re

Computed at

2024-03-26 07:30:11.395142

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: agm007462834).

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 agm007462834
data_agm007462834
_cell_length_a     4.50331
_cell_length_b     4.50331
_cell_length_c     6.46071
_cell_angle_alpha  69.21179
_cell_angle_beta   69.21179
_cell_angle_gamma  60.19867
_cell_volume       103.68778
_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 0.51310 0.48690 0.00000 1.00000
  Fe1 Fe 0.05129 0.94871 0.50000 1.00000
  Re1 Re 0.35954 0.24065 0.60850 1.00000
  Re2 Re 0.75935 0.64046 0.39150 1.00000
  H1 H 0.91453 0.89908 0.16053 1.00000
  H2 H 0.64492 0.79943 0.65340 1.00000
  H3 H 0.10092 0.08547 0.83947 1.00000
  H4 H 0.20057 0.35508 0.34660 1.00000
  H5 H 0.11410 0.57308 0.75895 1.00000
  H6 H 0.89514 0.46526 0.16300 1.00000
  H7 H 0.53474 0.10486 0.83700 1.00000
  H8 H 0.42692 0.88590 0.24105 1.00000
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