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Cr(Sn2Sb)4

Alexandria ALEX

Alex-ID: agm097345883 · Space group: P-3m1 (#164)

Basic Information

Formula
Cr(Sn2Sb)4
Alex-ID
agm097345883
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
364.66
ų
Cell a
5.4062
Å
Cell b
8.8255
Å
Cell c
8.8245
Å
α angle
60.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Sn2Sb)4
Cr
1.00 · 7.7%
Sn
8.00 · 61.5%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-57.2794
eV
Raw total energy
-57.2794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
6.9975
Total magnetisation
2.3459
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Sn4Sb3 Cr Sn

Computed at

2025-06-13 10:24:58

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: agm097345883).

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 agm097345883
data_agm097345883
_cell_length_a     5.40621
_cell_length_b     8.82547
_cell_length_c     8.82450
_cell_angle_alpha  60.00826
_cell_angle_beta   90.00046
_cell_angle_gamma  90.00413
_cell_volume       364.65926
_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
  Cr1 Cr 0.49987 0.00015 0.99982 1.00000
  Sn1 Sn 0.66633 0.17436 0.17402 1.00000
  Sn2 Sn 0.66560 0.65165 0.17412 1.00000
  Sn3 Sn 0.68092 0.66633 0.66700 1.00000
  Sn4 Sn 0.66676 0.17426 0.65160 1.00000
  Sn5 Sn 0.33447 0.82594 0.34841 1.00000
  Sn6 Sn 0.31904 0.33307 0.33355 1.00000
  Sn7 Sn 0.33328 0.34828 0.82583 1.00000
  Sn8 Sn 0.33367 0.82602 0.82557 1.00000
  Sb1 Sb 0.99995 0.99968 0.00031 1.00000
  Sb2 Sb 0.00018 0.50012 0.00014 1.00000
  Sb3 Sb 0.00010 0.50029 0.49972 1.00000
  Sb4 Sb 0.99983 0.99984 0.49991 1.00000
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