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Ac5Sn2RhN

Alexandria ALEX

Alex-ID: agm005155672 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5Sn2RhN
Alex-ID
agm005155672
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
607.55
ų
Cell a
4.6652
Å
Cell b
9.9208
Å
Cell c
13.5058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Sn2RhN
Ac
10.00 · 55.6%
Sn
4.00 · 22.2%
Rh
2.00 · 11.1%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.7994
eV/atom
Corrected total energy
-102.0921
eV
Raw total energy
-102.0921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac6Rh5 Ac5Sn3N Ac3Rh2 AcN

Computed at

2023-01-17 08:38:46.169592

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: agm005155672).

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 agm005155672
data_agm005155672
_cell_length_a     4.66518
_cell_length_b     9.92075
_cell_length_c     13.50582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.59882
_cell_volume       607.55377
_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 0.34258 0.68517 0.00841 1.00000
  Ac2 Ac 0.67406 0.34813 0.88229 1.00000
  Ac3 Ac 0.49296 0.98593 0.77464 1.00000
  Ac4 Ac 0.28720 0.57440 0.67504 1.00000
  Ac5 Ac 0.96417 0.92833 0.50734 1.00000
  Ac6 Ac 0.65742 0.31483 0.50841 1.00000
  Ac7 Ac 0.32594 0.65187 0.38229 1.00000
  Ac8 Ac 0.50704 0.01407 0.27464 1.00000
  Ac9 Ac 0.71280 0.42560 0.17504 1.00000
  Ac10 Ac 0.03583 0.07167 0.00734 1.00000
  Sn1 Sn 0.86836 0.73672 0.82528 1.00000
  Sn2 Sn 0.11008 0.22016 0.68705 1.00000
  Sn3 Sn 0.13164 0.26328 0.32528 1.00000
  Sn4 Sn 0.88992 0.77984 0.18705 1.00000
  Rh1 Rh 0.80414 0.60828 0.53225 1.00000
  Rh2 Rh 0.19586 0.39172 0.03225 1.00000
  N1 N 0.54687 0.09375 0.93167 1.00000
  N2 N 0.45313 0.90625 0.43167 1.00000
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