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Ac3As4Rh7

Alexandria ALEX

Alex-ID: agm005703637 · Space group: C2/m (#12)

Basic Information

Formula
Ac3As4Rh7
Alex-ID
agm005703637
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.71
ų
Cell a
4.2094
Å
Cell b
8.3746
Å
Cell c
8.5246
Å
α angle
71.85
°
β angle
75.71
°
γ angle
75.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3As4Rh7
Ac
3.00 · 21.4%
As
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.7755
eV/atom
Corrected total energy
-93.2411
eV
Raw total energy
-93.2411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0891
eV
DOS at Fermi level
9.7331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

AcAs2Rh3 AcAsRh3 AcAsRh

Computed at

2023-06-29 16:59:59.685937

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: agm005703637).

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 agm005703637
data_agm005703637
_cell_length_a     4.20938
_cell_length_b     8.37459
_cell_length_c     8.52462
_cell_angle_alpha  71.85155
_cell_angle_beta   75.70613
_cell_angle_gamma  75.44444
_cell_volume       271.70976
_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 0.33153 0.17308 0.16386 1.00000
  Ac2 Ac 0.66847 0.82692 0.83614 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66431 0.45341 0.21796 1.00000
  As2 As 0.33569 0.54659 0.78204 1.00000
  As3 As 0.88954 0.88834 0.33258 1.00000
  As4 As 0.11046 0.11166 0.66742 1.00000
  Rh1 Rh 0.30027 0.86188 0.53759 1.00000
  Rh2 Rh 0.49496 0.24018 0.76990 1.00000
  Rh3 Rh 0.83058 0.41496 0.92387 1.00000
  Rh4 Rh 0.69973 0.13812 0.46241 1.00000
  Rh5 Rh 0.16942 0.58504 0.07613 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50504 0.75982 0.23010 1.00000
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