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AcHRh

Alexandria ALEX

Alex-ID: agm005676083 · Space group: Cmcm (#63)

Basic Information

Formula
AcHRh
Alex-ID
agm005676083
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.69
ų
Cell a
5.2053
Å
Cell b
3.7535
Å
Cell c
11.2441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHRh
Ac
4.00 · 33.3%
H
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.6284
eV/atom
Corrected total energy
-66.3393
eV
Raw total energy
-66.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
4.7506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_827_spg63

Decomposition

AcH4Rh AcRh

Computed at

2023-06-17 16:16:08.370925

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: agm005676083).

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 agm005676083
data_agm005676083
_cell_length_a     5.20532
_cell_length_b     3.75353
_cell_length_c     11.24408
_cell_angle_alpha  89.99701
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99945
_cell_volume       219.69054
_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 0.74999 0.49879 0.13657 1.00000
  Ac2 Ac 0.75001 0.00124 0.63656 1.00000
  Ac3 Ac 0.25001 0.50121 0.86343 1.00000
  Ac4 Ac 0.24999 0.99876 0.36344 1.00000
  H1 H 0.74999 0.99917 0.39699 1.00000
  H2 H 0.75001 0.50081 0.89699 1.00000
  H3 H 0.24999 0.49919 0.10301 1.00000
  H4 H 0.25001 0.00083 0.60301 1.00000
  Rh1 Rh 0.75000 0.49916 0.40775 1.00000
  Rh2 Rh 0.75000 0.00082 0.90776 1.00000
  Rh3 Rh 0.25000 0.99918 0.09224 1.00000
  Rh4 Rh 0.25000 0.50084 0.59225 1.00000
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