Navigation

HEAS Data Platform · Materials Science Database

AcSb3Rh

Alexandria ALEX

Alex-ID: agm003728126 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AcSb3Rh
Alex-ID
agm003728126
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
274.34
ų
Cell a
6.4363
Å
Cell b
6.2841
Å
Cell c
6.7829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSb3Rh
Ac
2.00 · 20.0%
Sb
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.6325
eV/atom
Corrected total energy
-53.9787
eV
Raw total energy
-53.9787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.3253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5748_spg31

Decomposition

Sb2Rh AcSb

Computed at

2022-04-17 04:02:08.016020

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: agm003728126).

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 agm003728126
data_agm003728126
_cell_length_a     6.43626
_cell_length_b     6.28405
_cell_length_c     6.78291
_cell_angle_alpha  90.00490
_cell_angle_beta   89.99566
_cell_angle_gamma  89.99818
_cell_volume       274.34043
_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 0.41491 0.31320 0.70101 1.00000
  Ac2 Ac 0.91492 0.03962 0.20043 1.00000
  Sb1 Sb 0.37850 0.27221 0.20100 1.00000
  Sb2 Sb 0.45979 0.83809 0.96668 1.00000
  Sb3 Sb 0.96003 0.51468 0.46644 1.00000
  Sb4 Sb 0.87852 0.08056 0.70047 1.00000
  Sb5 Sb 0.95974 0.51465 0.93489 1.00000
  Sb6 Sb 0.45999 0.83814 0.43511 1.00000
  Rh1 Rh 0.16493 0.78705 0.70083 1.00000
  Rh2 Rh 0.66491 0.56568 0.20084 1.00000
Get direct link