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Ac2Ag2Rh

Alexandria ALEX

Alex-ID: agm005937656 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Ag2Rh
Alex-ID
agm005937656
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.36
ų
Cell a
4.1696
Å
Cell b
6.0212
Å
Cell c
11.8574
Å
α angle
93.87
°
β angle
100.08
°
γ angle
110.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ag2Rh
Ac
4.00 · 40.0%
Ag
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.3963
eV/atom
Corrected total energy
-46.5042
eV
Raw total energy
-46.5042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
5.3352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

AcAg2 AcRh

Computed at

2023-08-05 20:12:44.903466

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: agm005937656).

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 agm005937656
data_agm005937656
_cell_length_a     4.16959
_cell_length_b     6.02118
_cell_length_c     11.85738
_cell_angle_alpha  93.86886
_cell_angle_beta   100.08010
_cell_angle_gamma  110.23076
_cell_volume       272.36044
_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 0.93805 0.74712 0.12827 1.00000
  Ac2 Ac 0.33876 0.33914 0.33925 1.00000
  Ac3 Ac 0.06195 0.25288 0.87173 1.00000
  Ac4 Ac 0.66124 0.66086 0.66075 1.00000
  Ag1 Ag 0.35776 0.82060 0.89458 1.00000
  Ag2 Ag 0.86773 0.19016 0.54574 1.00000
  Ag3 Ag 0.64224 0.17940 0.10542 1.00000
  Ag4 Ag 0.13227 0.80984 0.45426 1.00000
  Rh1 Rh 0.38713 0.07891 0.69690 1.00000
  Rh2 Rh 0.61287 0.92109 0.30310 1.00000
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