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AlFe(CuH4)2

Alexandria ALEX

Alex-ID: agm007201841 · Space group: P-1 (#2)

Basic Information

Formula
AlFe(CuH4)2
Alex-ID
agm007201841
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
88.56
ų
Cell a
4.0667
Å
Cell b
4.7110
Å
Cell c
4.6986
Å
α angle
91.40
°
β angle
91.53
°
γ angle
100.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe(CuH4)2
Al
1.00 · 8.3%
Fe
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
0.0928
eV/atom
Corrected total energy
-45.3323
eV
Raw total energy
-45.3323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.7484
Total magnetisation
0.5340
μB

Additional Information

Prototype ID

ABC2D8_44_spg2

Decomposition

AlFeH3 Cu CuH4

Computed at

2024-10-22 02:06:49.151960

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: agm007201841).

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 agm007201841
data_agm007201841
_cell_length_a     4.06670
_cell_length_b     4.71104
_cell_length_c     4.69859
_cell_angle_alpha  91.40483
_cell_angle_beta   91.53419
_cell_angle_gamma  100.06639
_cell_volume       88.56086
_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
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.07186 0.51138 0.24738 1.00000
  Cu2 Cu 0.92814 0.48862 0.75262 1.00000
  H1 H 0.27747 0.63624 0.53284 1.00000
  H2 H 0.25597 0.18151 0.24011 1.00000
  H3 H 0.72253 0.36376 0.46716 1.00000
  H4 H 0.78664 0.26209 0.01724 1.00000
  H5 H 0.21336 0.73791 0.98276 1.00000
  H6 H 0.76561 0.85744 0.25128 1.00000
  H7 H 0.23439 0.14256 0.74872 1.00000
  H8 H 0.74403 0.81849 0.75989 1.00000
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