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Li4Cr2Co3Sb3O16

Alexandria ALEX

Alex-ID: agm005226325 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4Cr2Co3Sb3O16
Alex-ID
agm005226325
Elements
5
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
307.41
ų
Cell a
6.0701
Å
Cell b
6.0427
Å
Cell c
9.6372
Å
α angle
90.84
°
β angle
90.75
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cr2Co3Sb3O16
Li
4.00 · 14.3%
Cr
2.00 · 7.1%
Co
3.00 · 10.7%
Sb
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.9513
eV/atom
Corrected total energy
-194.6072
eV
Raw total energy
-173.7225
eV

Electronic Structure

Indirect band gap
0.8635
eV
Direct band gap
0.8635
eV
DOS at Fermi level
-0.0394
Total magnetisation
11.9891
μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

LiCoSbO4 Li2Co3SbO8 Li2Cr3SbO8

Computed at

2023-05-11 09:51:54.099608

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: agm005226325).

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 agm005226325
data_agm005226325
_cell_length_a     6.07007
_cell_length_b     6.04267
_cell_length_c     9.63725
_cell_angle_alpha  90.84098
_cell_angle_beta   90.75447
_cell_angle_gamma  119.54414
_cell_volume       307.40908
_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
  Li1 Li 0.65891 0.33199 0.87652 1.00000
  Li2 Li 0.96400 0.93381 0.98286 1.00000
  Li3 Li 0.99676 0.97464 0.50588 1.00000
  Li4 Li 0.32567 0.65781 0.40444 1.00000
  Cr1 Cr 0.68346 0.34584 0.49695 1.00000
  Cr2 Cr 0.34173 0.69653 0.97425 1.00000
  Co1 Co 0.82920 0.66404 0.21787 1.00000
  Co2 Co 0.17523 0.83396 0.71367 1.00000
  Co3 Co 0.66712 0.83619 0.71097 1.00000
  Sb1 Sb 0.33634 0.17243 0.21384 1.00000
  Sb2 Sb 0.83063 0.17058 0.21361 1.00000
  Sb3 Sb 0.17729 0.34432 0.71351 1.00000
  O1 O 0.33476 0.16555 0.60202 1.00000
  O2 O 0.51798 0.03246 0.33836 1.00000
  O3 O 0.65520 0.32023 0.09925 1.00000
  O4 O 0.00900 0.01593 0.31869 1.00000
  O5 O 0.02233 0.00972 0.80600 1.00000
  O6 O 0.85305 0.17613 0.59603 1.00000
  O7 O 0.50905 0.47211 0.34239 1.00000
  O8 O 0.96020 0.47082 0.34188 1.00000
  O9 O 0.15456 0.32229 0.10115 1.00000
  O10 O 0.84949 0.66990 0.60122 1.00000
  O11 O 0.04266 0.53471 0.83784 1.00000
  O12 O 0.47270 0.51922 0.84996 1.00000
  O13 O 0.32061 0.66495 0.60670 1.00000
  O14 O 0.16784 0.84837 0.10289 1.00000
  O15 O 0.46862 0.96551 0.83904 1.00000
  O16 O 0.67528 0.84997 0.10003 1.00000
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