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Ca3UTi2Cr2O12

Alexandria ALEX

Alex-ID: agm010766889 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3UTi2Cr2O12
Alex-ID
agm010766889
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.29
ų
Cell a
5.3857
Å
Cell b
5.5619
Å
Cell c
7.7216
Å
α angle
90.29
°
β angle
90.06
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3UTi2Cr2O12
Ca
3.00 · 15.0%
U
1.00 · 5.0%
Ti
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-3.2466
eV/atom
Corrected total energy
-176.7611
eV
Raw total energy
-164.3076
eV

Electronic Structure

Indirect band gap
0.0167
eV
Direct band gap
0.0347
eV
DOS at Fermi level
7.2997
Total magnetisation
8.0036
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3Ti3Cr2O12 Ca5U5O18 Cr2O3 Cr

Computed at

2024-04-22 21:47:27.438534

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: agm010766889).

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 agm010766889
data_agm010766889
_cell_length_a     5.38567
_cell_length_b     5.56189
_cell_length_c     7.72160
_cell_angle_alpha  90.29258
_cell_angle_beta   90.05861
_cell_angle_gamma  90.19791
_cell_volume       231.29213
_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
  Ca1 Ca 0.51285 0.55067 0.24924 1.00000
  Ca2 Ca 0.98906 0.04766 0.24705 1.00000
  Ca3 Ca 0.48606 0.44708 0.75148 1.00000
  U1 U 0.01224 0.93202 0.74530 1.00000
  Ti1 Ti 0.99432 0.49501 0.49014 1.00000
  Ti2 Ti 0.50407 0.00203 0.00959 1.00000
  Cr1 Cr 0.99845 0.49520 0.00151 1.00000
  Cr2 Cr 0.50269 0.00231 0.49905 1.00000
  O1 O 0.28845 0.71381 0.55702 1.00000
  O2 O 0.19714 0.19334 0.94446 1.00000
  O3 O 0.69519 0.29193 0.04650 1.00000
  O4 O 0.80846 0.80050 0.46245 1.00000
  O5 O 0.70556 0.30264 0.45663 1.00000
  O6 O 0.79717 0.80028 0.03799 1.00000
  O7 O 0.28961 0.71451 0.94442 1.00000
  O8 O 0.19537 0.20266 0.55614 1.00000
  O9 O 0.41469 0.97199 0.24658 1.00000
  O10 O 0.09081 0.47194 0.25427 1.00000
  O11 O 0.60813 0.02669 0.75028 1.00000
  O12 O 0.90965 0.53771 0.74990 1.00000
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