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AcCo(H2Rh)2

Alexandria ALEX

Alex-ID: agm007120506 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
AcCo(H2Rh)2
Alex-ID
agm007120506
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
90.49
ų
Cell a
4.5309
Å
Cell b
4.9468
Å
Cell c
4.5327
Å
α angle
104.21
°
β angle
103.78
°
γ angle
104.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCo(H2Rh)2
Ac
1.00 · 12.5%
Co
1.00 · 12.5%
H
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-41.2973
eV
Raw total energy
-41.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
2.4143
Total magnetisation
1.6483
μB

Additional Information

Prototype ID

ABC2D4_212_spg8

Decomposition

AcH4Rh Rh Co

Computed at

2024-03-05 11:12:13.959217

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: agm007120506).

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 agm007120506
data_agm007120506
_cell_length_a     4.53093
_cell_length_b     4.94678
_cell_length_c     4.53269
_cell_angle_alpha  104.20801
_cell_angle_beta   103.78494
_cell_angle_gamma  104.27145
_cell_volume       90.49101
_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
  Ac1 Ac 0.51410 0.29914 0.56187 1.00000
  Co1 Co 0.18926 0.79859 0.88837 1.00000
  H1 H 0.00982 0.01798 0.70670 1.00000
  H2 H 0.36943 0.57723 0.06501 1.00000
  H3 H 0.63442 0.00699 0.03309 1.00000
  H4 H 0.04529 0.59052 0.44228 1.00000
  Rh1 Rh 0.82826 0.79859 0.25007 1.00000
  Rh2 Rh 0.02236 0.29802 0.05261 1.00000
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