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Al2CrH8Rh

Alexandria ALEX

Alex-ID: agm007203570 · Space group: P-1 (#2)

Basic Information

Formula
Al2CrH8Rh
Alex-ID
agm007203570
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.97
ų
Cell a
6.0803
Å
Cell b
4.8486
Å
Cell c
6.2275
Å
α angle
76.57
°
β angle
39.80
°
γ angle
61.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrH8Rh
Al
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-0.0930
eV/atom
Corrected total energy
-51.4995
eV
Raw total energy
-51.4995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.7799
Total magnetisation
2.5771
μB

Additional Information

Prototype ID

ABC2D8_815_spg2

Decomposition

AlH9 AlH3 CrH AlRh

Computed at

2024-03-26 07:27:17.659225

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: agm007203570).

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 agm007203570
data_agm007203570
_cell_length_a     6.08030
_cell_length_b     4.84863
_cell_length_c     6.22750
_cell_angle_alpha  76.57473
_cell_angle_beta   39.79947
_cell_angle_gamma  61.29882
_cell_volume       99.97413
_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 0.82703 0.54801 0.40831 1.00000
  Al2 Al 0.17297 0.45199 0.59169 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77071 0.28047 0.32345 1.00000
  H2 H 0.70229 0.82629 0.24291 1.00000
  H3 H 0.22929 0.71953 0.67655 1.00000
  H4 H 0.36393 0.27640 0.99661 1.00000
  H5 H 0.63607 0.72360 0.00339 1.00000
  H6 H 0.08225 0.85833 0.24590 1.00000
  H7 H 0.91775 0.14167 0.75410 1.00000
  H8 H 0.29771 0.17371 0.75709 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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