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AcAs2Rh3

Alexandria ALEX

Alex-ID: agm005671496 · Space group: C2/m (#12)

Basic Information

Formula
AcAs2Rh3
Alex-ID
agm005671496
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.78
ų
Cell a
4.1088
Å
Cell b
8.6501
Å
Cell c
10.1335
Å
α angle
106.92
°
β angle
90.00
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAs2Rh3
Ac
3.00 · 16.7%
As
6.00 · 33.3%
Rh
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8258
eV/atom
Corrected total energy
-121.3042
eV
Raw total energy
-121.3042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
9.1449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

AcAs2Rh3

Computed at

2023-08-07 05:03:14.638669

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: agm005671496).

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 agm005671496
data_agm005671496
_cell_length_a     4.10882
_cell_length_b     8.65009
_cell_length_c     10.13350
_cell_angle_alpha  106.92317
_cell_angle_beta   90.00000
_cell_angle_gamma  103.73914
_cell_volume       333.77876
_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 0.15646 0.31291 0.69898 1.00000
  Ac2 Ac 0.84354 0.68709 0.30102 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  As1 As 0.19705 0.39409 0.12761 1.00000
  As2 As 0.80295 0.60591 0.87239 1.00000
  As3 As 0.46632 0.93264 0.22742 1.00000
  As4 As 0.53368 0.06736 0.77258 1.00000
  As5 As 0.36164 0.72329 0.55037 1.00000
  As6 As 0.63836 0.27671 0.44963 1.00000
  Rh1 Rh 0.04774 0.09549 0.33400 1.00000
  Rh2 Rh 0.95226 0.90451 0.66600 1.00000
  Rh3 Rh 0.22102 0.44204 0.39513 1.00000
  Rh4 Rh 0.77898 0.55796 0.60487 1.00000
  Rh5 Rh 0.63015 0.26030 0.20831 1.00000
  Rh6 Rh 0.36985 0.73970 0.79169 1.00000
  Rh7 Rh 0.50000 0.00000 0.50000 1.00000
  Rh8 Rh 0.32170 0.64340 0.04154 1.00000
  Rh9 Rh 0.67830 0.35660 0.95846 1.00000
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