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AlCo2H8Rh

Alexandria ALEX

Alex-ID: agm007177650 · Space group: P1 (#1)

Basic Information

Formula
AlCo2H8Rh
Alex-ID
agm007177650
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.69
ų
Cell a
4.3807
Å
Cell b
4.5406
Å
Cell c
4.5130
Å
α angle
74.56
°
β angle
75.99
°
γ angle
65.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo2H8Rh
Al
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.0805
eV/atom
Corrected total energy
-52.2287
eV
Raw total energy
-52.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2080
eV
DOS at Fermi level
2.9817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1614_spg2

Decomposition

CoH H2 AlRh

Computed at

2024-03-16 01:46:50.699940

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: agm007177650).

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 agm007177650
data_agm007177650
_cell_length_a     4.38073
_cell_length_b     4.54062
_cell_length_c     4.51303
_cell_angle_alpha  74.55960
_cell_angle_beta   75.98624
_cell_angle_gamma  65.23611
_cell_volume       77.69243
_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 0.02261 0.00613 0.97871 1.00000
  Co1 Co 0.71854 0.66668 0.93816 1.00000
  Co2 Co 0.34994 0.29280 0.06240 1.00000
  H1 H 0.66057 0.79192 0.58679 1.00000
  H2 H 0.59583 0.44076 0.77691 1.00000
  H3 H 0.12777 0.16237 0.41498 1.00000
  H4 H 0.52911 0.05684 0.80537 1.00000
  H5 H 0.57570 0.90817 0.22924 1.00000
  H6 H 0.09539 0.44492 0.76795 1.00000
  H7 H 0.99131 0.56512 0.18708 1.00000
  H8 H 0.54728 0.41782 0.25332 1.00000
  Rh1 Rh 0.28594 0.74647 0.49909 1.00000
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