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Ti3Nb2Cr3O16

Alexandria ALEX

Alex-ID: agm005239429 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ti3Nb2Cr3O16
Alex-ID
agm005239429
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.91
ų
Cell a
5.9509
Å
Cell b
5.9784
Å
Cell c
9.4057
Å
α angle
90.44
°
β angle
90.78
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2Cr3O16
Ti
3.00 · 12.5%
Nb
2.00 · 8.3%
Cr
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-2.8505
eV/atom
Corrected total energy
-220.4375
eV
Raw total energy
-203.1619
eV

Electronic Structure

Indirect band gap
0.8573
eV
Direct band gap
0.9186
eV
DOS at Fermi level
-0.1128
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C3D16_1_spg8

Decomposition

TiO2 NbCrO4 TiO4 Cr2O3

Computed at

2023-05-09 22:55:48.539711

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: agm005239429).

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 agm005239429
data_agm005239429
_cell_length_a     5.95089
_cell_length_b     5.97841
_cell_length_c     9.40565
_cell_angle_alpha  90.44499
_cell_angle_beta   90.78472
_cell_angle_gamma  119.59057
_cell_volume       290.91299
_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
  Ti1 Ti 0.65885 0.82957 0.72241 1.00000
  Ti2 Ti 0.81366 0.14977 0.21696 1.00000
  Ti3 Ti 0.83309 0.64982 0.22501 1.00000
  Nb1 Nb 0.65893 0.33011 0.50005 1.00000
  Nb2 Nb 0.31459 0.64864 0.99845 1.00000
  Cr1 Cr 0.33828 0.16852 0.20706 1.00000
  Cr2 Cr 0.16958 0.34322 0.70610 1.00000
  Cr3 Cr 0.17916 0.84027 0.71678 1.00000
  O1 O 0.82468 0.16749 0.59895 1.00000
  O2 O 0.96089 0.47607 0.33750 1.00000
  O3 O 0.67898 0.33794 0.10615 1.00000
  O4 O 0.99906 0.99838 0.30453 1.00000
  O5 O 0.00924 0.00295 0.80123 1.00000
  O6 O 0.82882 0.65798 0.60127 1.00000
  O7 O 0.52787 0.04443 0.33501 1.00000
  O8 O 0.53024 0.48315 0.33606 1.00000
  O9 O 0.65262 0.82760 0.09863 1.00000
  O10 O 0.33738 0.16858 0.59780 1.00000
  O11 O 0.48743 0.53463 0.83455 1.00000
  O12 O 0.47983 0.96379 0.83431 1.00000
  O13 O 0.33362 0.68192 0.60737 1.00000
  O14 O 0.16289 0.33277 0.09706 1.00000
  O15 O 0.05264 0.53682 0.83313 1.00000
  O16 O 0.16770 0.82537 0.09935 1.00000
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