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Sn4As2Rh

Alexandria ALEX

Alex-ID: agm096417262 · Space group: P2/m (#10)

Basic Information

Formula
Sn4As2Rh
Alex-ID
agm096417262
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.15
ų
Cell a
4.3512
Å
Cell b
5.5269
Å
Cell c
7.1174
Å
α angle
90.59
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4As2Rh
Sn
4.00 · 57.1%
As
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.0817
eV/atom
Corrected total energy
-33.2339
eV
Raw total energy
-33.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sn4Rh As3Rh Sn4As3

Computed at

2025-04-10 13:57:29

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: agm096417262).

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 agm096417262
data_agm096417262
_cell_length_a     4.35119
_cell_length_b     5.52690
_cell_length_c     7.11740
_cell_angle_alpha  90.59104
_cell_angle_beta   90.01166
_cell_angle_gamma  89.98580
_cell_volume       171.15430
_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
  Sn1 Sn 0.50010 0.29299 0.17045 1.00000
  Sn2 Sn 0.99981 0.29573 0.64818 1.00000
  Sn3 Sn 0.00019 0.70427 0.35182 1.00000
  Sn4 Sn 0.49990 0.70701 0.82955 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
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