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CdFe(ReH4)2

Alexandria ALEX

Alex-ID: agm007464757 · Space group: P-1 (#2)

Basic Information

Formula
CdFe(ReH4)2
Alex-ID
agm007464757
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.22
ų
Cell a
2.8514
Å
Cell b
7.1524
Å
Cell c
6.1866
Å
α angle
98.71
°
β angle
88.31
°
γ angle
101.48
°

Composition

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

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
0.1522
eV/atom
Corrected total energy
-58.3735
eV
Raw total energy
-58.3735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.0178
Total magnetisation
2.6210
μB

Additional Information

Prototype ID

ABC2D8_1901_spg12

Decomposition

Cd2ReH7 FeH H2 Re8H

Computed at

2024-03-16 03:41:55.944224

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: agm007464757).

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 agm007464757
data_agm007464757
_cell_length_a     2.85138
_cell_length_b     7.15240
_cell_length_c     6.18656
_cell_angle_alpha  98.70815
_cell_angle_beta   88.31184
_cell_angle_gamma  101.47550
_cell_volume       122.22247
_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 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.33315 0.65919 0.45931 1.00000
  Re2 Re 0.66685 0.34081 0.54069 1.00000
  H1 H 0.55776 0.10096 0.38698 1.00000
  H2 H 0.79258 0.60275 0.64608 1.00000
  H3 H 0.44224 0.89904 0.61302 1.00000
  H4 H 0.20742 0.39725 0.35392 1.00000
  H5 H 0.33591 0.63137 0.19091 1.00000
  H6 H 0.66409 0.36863 0.80909 1.00000
  H7 H 0.89231 0.75870 0.32136 1.00000
  H8 H 0.10769 0.24130 0.67864 1.00000
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