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Cr5Sb4

Alexandria ALEX

Alex-ID: agm002145248 · Space group: I4/m (#87)

Basic Information

Formula
Cr5Sb4
Alex-ID
agm002145248
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
167.67
ų
Cell a
3.8525
Å
Cell b
6.8726
Å
Cell c
6.8726
Å
α angle
85.49
°
β angle
73.72
°
γ angle
73.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Sb4
Sb
4.00 · 44.4%
Cr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
0.1401
eV/atom
Corrected total energy
-63.3452
eV
Raw total energy
-63.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8176
Total magnetisation
1.0987
μB

Additional Information

Prototype ID

A4B5_8_spg87

Decomposition

Sb Cr

Computed at

2018-06-05 00:16:21

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: agm002145248).

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 agm002145248
data_agm002145248
_cell_length_a     3.85246
_cell_length_b     6.87261
_cell_length_c     6.87261
_cell_angle_alpha  85.49451
_cell_angle_beta   73.72333
_cell_angle_gamma  73.72333
_cell_volume       167.66829
_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
  Sb1 Sb 0.08071 0.63635 0.20222 1.00000
  Sb2 Sb 0.71707 0.20222 0.36365 1.00000
  Sb3 Sb 0.28293 0.79778 0.63635 1.00000
  Sb4 Sb 0.91929 0.36365 0.79778 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.34041 0.24265 0.07654 1.00000
  Cr3 Cr 0.58305 0.07654 0.75735 1.00000
  Cr4 Cr 0.41695 0.92346 0.24265 1.00000
  Cr5 Cr 0.65959 0.75735 0.92346 1.00000
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