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FeCo(ReH4)2

Alexandria ALEX

Alex-ID: agm007464571 · Space group: C2/m (#12)

Basic Information

Formula
FeCo(ReH4)2
Alex-ID
agm007464571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.62
ų
Cell a
4.4703
Å
Cell b
4.7116
Å
Cell c
4.9362
Å
α angle
89.84
°
β angle
116.87
°
γ angle
118.32
°

Composition

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

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.1295
eV/atom
Corrected total energy
-64.8467
eV
Raw total energy
-64.8467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1157_spg2

Decomposition

CoRe3 FeCo3H4 FeH H2

Computed at

2024-03-05 21:36:52.335372

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: agm007464571).

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 agm007464571
data_agm007464571
_cell_length_a     4.47030
_cell_length_b     4.71161
_cell_length_c     4.93623
_cell_angle_alpha  89.83656
_cell_angle_beta   116.87199
_cell_angle_gamma  118.31980
_cell_volume       78.62270
_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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.28378 0.64591 0.92136 1.00000
  Re2 Re 0.71622 0.35409 0.07864 1.00000
  H1 H 0.46223 0.16457 0.30709 1.00000
  H2 H 0.26884 0.30652 0.71760 1.00000
  H3 H 0.53777 0.83543 0.69291 1.00000
  H4 H 0.73116 0.69348 0.28240 1.00000
  H5 H 0.99085 0.83537 0.69312 1.00000
  H6 H 0.00915 0.16463 0.30688 1.00000
  H7 H 0.75690 0.30649 0.71811 1.00000
  H8 H 0.24310 0.69351 0.28189 1.00000
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