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HEAS Data Platform · Materials Science Database

Cr3Sb5O16

Alexandria ALEX

Alex-ID: agm005243539 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Cr3Sb5O16
Alex-ID
agm005243539
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
327.94
ų
Cell a
6.1588
Å
Cell b
6.1588
Å
Cell c
9.9776
Å
α angle
90.13
°
β angle
90.13
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Sb5O16
Cr
3.00 · 12.5%
Sb
5.00 · 20.8%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-1.9200
eV/atom
Corrected total energy
-174.8945
eV
Raw total energy
-157.6189
eV

Electronic Structure

Indirect band gap
0.7178
eV
Direct band gap
1.1473
eV
DOS at Fermi level
-0.0815
Total magnetisation
8.9877
μB

Additional Information

Prototype ID

A3B5C16_2_spg8

Decomposition

CrSbO4 SbO2

Computed at

2023-05-09 21:38:46.136902

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: agm005243539).

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 agm005243539
data_agm005243539
_cell_length_a     6.15881
_cell_length_b     6.15881
_cell_length_c     9.97763
_cell_angle_alpha  90.12607
_cell_angle_beta   90.12607
_cell_angle_gamma  60.05651
_cell_volume       327.94153
_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 0.65694 0.16882 0.19403 1.00000
  Cr2 Cr 0.16882 0.65694 0.19403 1.00000
  Cr3 Cr 0.83474 0.83474 0.72864 1.00000
  Sb1 Sb 0.34646 0.34646 0.45925 1.00000
  Sb2 Sb 0.67276 0.67276 0.99522 1.00000
  Sb3 Sb 0.16721 0.16721 0.19706 1.00000
  Sb4 Sb 0.83430 0.32734 0.72867 1.00000
  Sb5 Sb 0.32734 0.83430 0.72867 1.00000
  O1 O 0.68543 0.16007 0.62942 1.00000
  O2 O 0.47922 0.47922 0.30737 1.00000
  O3 O 0.32799 0.32799 0.09377 1.00000
  O4 O 0.00059 0.00059 0.28298 1.00000
  O5 O 0.99892 0.99892 0.83607 1.00000
  O6 O 0.16007 0.68543 0.62942 1.00000
  O7 O 0.47849 0.04062 0.31442 1.00000
  O8 O 0.04062 0.47849 0.31442 1.00000
  O9 O 0.83258 0.83258 0.09003 1.00000
  O10 O 0.16330 0.16330 0.63202 1.00000
  O11 O 0.94996 0.51968 0.84957 1.00000
  O12 O 0.51968 0.94996 0.84957 1.00000
  O13 O 0.66284 0.66284 0.62625 1.00000
  O14 O 0.83232 0.33861 0.08977 1.00000
  O15 O 0.52069 0.52069 0.85528 1.00000
  O16 O 0.33861 0.83232 0.08977 1.00000
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