Navigation

HEAS Data Platform · Materials Science Database

FeReH4

Alexandria ALEX

Alex-ID: agm007363357 · Space group: P-1 (#2)

Basic Information

Formula
FeReH4
Alex-ID
agm007363357
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.05
ų
Cell a
4.5531
Å
Cell b
4.5500
Å
Cell c
4.8539
Å
α angle
101.97
°
β angle
106.45
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeReH4
Fe
2.00 · 16.7%
Re
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.2165
eV/atom
Corrected total energy
-65.1416
eV
Raw total energy
-65.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
4.0617
Total magnetisation
3.5373
μB

Additional Information

Prototype ID

ABC4_1328_spg12

Decomposition

Re8H H2 FeH

Computed at

2024-03-26 03:35:30.209040

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: agm007363357).

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 agm007363357
data_agm007363357
_cell_length_a     4.55313
_cell_length_b     4.55005
_cell_length_c     4.85391
_cell_angle_alpha  101.97044
_cell_angle_beta   106.44722
_cell_angle_gamma  90.91890
_cell_volume       94.04632
_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 0.83883 0.42598 0.25880 1.00000
  Fe2 Fe 0.16117 0.57402 0.74120 1.00000
  Re1 Re 0.73936 0.85238 0.96963 1.00000
  Re2 Re 0.26064 0.14762 0.03037 1.00000
  H1 H 0.62632 0.08774 0.29114 1.00000
  H2 H 0.37368 0.91226 0.70886 1.00000
  H3 H 0.11575 0.92365 0.24308 1.00000
  H4 H 0.88425 0.07635 0.75692 1.00000
  H5 H 0.76717 0.62141 0.61176 1.00000
  H6 H 0.23283 0.37859 0.38824 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
Get direct link