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Li32Ti3Cr13O48

Alexandria ALEX

Alex-ID: agm006229484 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li32Ti3Cr13O48
Alex-ID
agm006229484
Elements
4
Sites
96
Space group
P1 (#1)
Crystal system
triclinic
Volume
852.29
ų
Cell a
5.0634
Å
Cell b
8.7330
Å
Cell c
19.5545
Å
α angle
98.35
°
β angle
94.90
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li32Ti3Cr13O48
Li
32.00 · 33.3%
Ti
3.00 · 3.1%
Cr
13.00 · 13.5%
O
48.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-2.3693
eV/atom
Corrected total energy
-675.4786
eV
Raw total energy
-615.5997
eV

Electronic Structure

Indirect band gap
1.1386
eV
Direct band gap
1.1730
eV
DOS at Fermi level
-0.0374
Total magnetisation
9.9846
μB

Additional Information

Prototype ID

A3B13C32D48_1_spg1

Decomposition

Li2TiO3 Li3CrO4 LiCrO2

Computed at

2024-11-04 18:28:51

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: agm006229484).

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 agm006229484
data_agm006229484
_cell_length_a     5.06335
_cell_length_b     8.73304
_cell_length_c     19.55452
_cell_angle_alpha  98.35015
_cell_angle_beta   94.90315
_cell_angle_gamma  90.05695
_cell_volume       852.29483
_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 0.99383 0.17294 0.24967 1.00000
  Li2 Li 0.87319 0.37639 0.37644 1.00000
  Li3 Li 0.74327 0.25131 0.00002 1.00000
  Li4 Li 0.73996 0.91985 0.99881 1.00000
  Li5 Li 0.99695 0.17333 0.75083 1.00000
  Li6 Li 0.75371 0.57868 0.49955 1.00000
  Li7 Li 0.87700 0.37667 0.87623 1.00000
  Li8 Li 0.73972 0.25451 0.50106 1.00000
  Li9 Li 0.74729 0.92301 0.49990 1.00000
  Li10 Li 0.62909 0.12836 0.12518 1.00000
  Li11 Li 0.76383 0.58307 0.00082 1.00000
  Li12 Li 0.51881 0.33652 0.25079 1.00000
  Li13 Li 0.62790 0.12702 0.62555 1.00000
  Li14 Li 0.50253 0.99893 0.25097 1.00000
  Li15 Li 0.48200 0.66517 0.24917 1.00000
  Li16 Li 0.51748 0.33302 0.75061 1.00000
  Li17 Li 0.37259 0.87321 0.37434 1.00000
  Li18 Li 0.49809 0.99897 0.74911 1.00000
  Li19 Li 0.25423 0.74602 0.00031 1.00000
  Li20 Li 0.48864 0.66816 0.74981 1.00000
  Li21 Li 0.24055 0.42026 0.00117 1.00000
  Li22 Li 0.37652 0.87355 0.87369 1.00000
  Li23 Li 0.25268 0.07711 0.49973 1.00000
  Li24 Li 0.26030 0.74563 0.49891 1.00000
  Li25 Li 0.12900 0.62225 0.12518 1.00000
  Li26 Li 0.24750 0.42181 0.50044 1.00000
  Li27 Li 0.00619 0.82909 0.24936 1.00000
  Li28 Li 0.25108 0.07937 0.00043 1.00000
  Li29 Li 0.12756 0.62417 0.62397 1.00000
  Li30 Li 0.00702 0.49779 0.24910 1.00000
  Li31 Li 0.00122 0.82836 0.75044 1.00000
  Li32 Li 0.99298 0.50045 0.75159 1.00000
  Ti1 Ti 0.86918 0.71131 0.37236 1.00000
  Ti2 Ti 0.38005 0.53808 0.87745 1.00000
  Ti3 Ti 0.13147 0.28913 0.62743 1.00000
  Cr1 Cr 0.87952 0.04850 0.37551 1.00000
  Cr2 Cr 0.87954 0.71178 0.87510 1.00000
  Cr3 Cr 0.86942 0.04676 0.87372 1.00000
  Cr4 Cr 0.62091 0.79827 0.12419 1.00000
  Cr5 Cr 0.63040 0.46342 0.12592 1.00000
  Cr6 Cr 0.62047 0.79698 0.62351 1.00000
  Cr7 Cr 0.63106 0.46225 0.62531 1.00000
  Cr8 Cr 0.36963 0.53830 0.37484 1.00000
  Cr9 Cr 0.37978 0.20340 0.37608 1.00000
  Cr10 Cr 0.37004 0.20168 0.87452 1.00000
  Cr11 Cr 0.11915 0.95175 0.12365 1.00000
  Cr12 Cr 0.13261 0.28744 0.12583 1.00000
  Cr13 Cr 0.12092 0.95188 0.62417 1.00000
  O1 O 0.96311 0.10177 0.06888 1.00000
  O2 O 0.93378 0.78682 0.06815 1.00000
  O3 O 0.92046 0.42461 0.06894 1.00000
  O4 O 0.96520 0.10366 0.56914 1.00000
  O5 O 0.81352 0.96042 0.18104 1.00000
  O6 O 0.83060 0.32180 0.18278 1.00000
  O7 O 0.93440 0.78758 0.56800 1.00000
  O8 O 0.92001 0.42870 0.56796 1.00000
  O9 O 0.78235 0.64470 0.18016 1.00000
  O10 O 0.71242 0.86084 0.31801 1.00000
  O11 O 0.81391 0.95855 0.68081 1.00000
  O12 O 0.82739 0.32197 0.68430 1.00000
  O13 O 0.67453 0.53324 0.31867 1.00000
  O14 O 0.68725 0.17561 0.31802 1.00000
  O15 O 0.78179 0.64236 0.67961 1.00000
  O16 O 0.71055 0.86034 0.81854 1.00000
  O17 O 0.46536 0.61014 0.06923 1.00000
  O18 O 0.56871 0.71317 0.43062 1.00000
  O19 O 0.56708 0.07544 0.43267 1.00000
  O20 O 0.68128 0.53660 0.81922 1.00000
  O21 O 0.68252 0.17491 0.81742 1.00000
  O22 O 0.43218 0.92445 0.06681 1.00000
  O23 O 0.41941 0.28787 0.06948 1.00000
  O24 O 0.53795 0.38943 0.43129 1.00000
  O25 O 0.46267 0.61070 0.56864 1.00000
  O26 O 0.57603 0.71659 0.93138 1.00000
  O27 O 0.56205 0.07469 0.93201 1.00000
  O28 O 0.31403 0.82743 0.18205 1.00000
  O29 O 0.33231 0.46518 0.18179 1.00000
  O30 O 0.43296 0.92475 0.56687 1.00000
  O31 O 0.43197 0.28738 0.56935 1.00000
  O32 O 0.53623 0.38917 0.93212 1.00000
  O33 O 0.28209 0.14274 0.18011 1.00000
  O34 O 0.21908 0.35832 0.32027 1.00000
  O35 O 0.31304 0.82455 0.68151 1.00000
  O36 O 0.32719 0.46698 0.68167 1.00000
  O37 O 0.17336 0.67844 0.31558 1.00000
  O38 O 0.18606 0.04181 0.31851 1.00000
  O39 O 0.28792 0.13914 0.68166 1.00000
  O40 O 0.21614 0.35319 0.81910 1.00000
  O41 O 0.08073 0.57169 0.43204 1.00000
  O42 O 0.06599 0.21268 0.43164 1.00000
  O43 O 0.16855 0.67776 0.81759 1.00000
  O44 O 0.18317 0.03746 0.81833 1.00000
  O45 O 0.03525 0.89695 0.43057 1.00000
  O46 O 0.07621 0.57094 0.93417 1.00000
  O47 O 0.06260 0.20885 0.93121 1.00000
  O48 O 0.03174 0.89173 0.92934 1.00000
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