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AlCo(H4Rh)2

Alexandria ALEX

Alex-ID: agm007201955 · Space group: P1 (#1)

Basic Information

Formula
AlCo(H4Rh)2
Alex-ID
agm007201955
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.60
ų
Cell a
4.9452
Å
Cell b
4.1509
Å
Cell c
4.8357
Å
α angle
75.75
°
β angle
97.22
°
γ angle
117.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo(H4Rh)2
Al
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-52.7483
eV
Raw total energy
-52.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
3.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1433_spg1

Decomposition

CoH H2 AlRh H8Rh3

Computed at

2024-03-16 02:26:13.457280

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: agm007201955).

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 agm007201955
data_agm007201955
_cell_length_a     4.94520
_cell_length_b     4.15087
_cell_length_c     4.83571
_cell_angle_alpha  75.74802
_cell_angle_beta   97.21929
_cell_angle_gamma  117.15119
_cell_volume       85.59530
_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 0.24608 0.41826 0.41442 1.00000
  Co1 Co 0.95172 0.92798 0.06468 1.00000
  H1 H 0.83945 0.57632 0.35362 1.00000
  H2 H 0.85915 0.02032 0.35204 1.00000
  H3 H 0.49270 0.12409 0.60623 1.00000
  H4 H 0.66629 0.57865 0.91777 1.00000
  H5 H 0.06173 0.28956 0.77973 1.00000
  H6 H 0.24292 0.83583 0.14249 1.00000
  H7 H 0.68424 0.07919 0.94664 1.00000
  H8 H 0.03291 0.78221 0.80566 1.00000
  Rh1 Rh 0.57177 0.17861 0.26138 1.00000
  Rh2 Rh 0.35102 0.68898 0.85535 1.00000
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