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Ca3UTi2(FeO6)2

Alexandria ALEX

Alex-ID: agm010756992 · Space group: P1 (#1)

Basic Information

Formula
Ca3UTi2(FeO6)2
Alex-ID
agm010756992
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.22
ų
Cell a
5.3941
Å
Cell b
5.6968
Å
Cell c
7.8221
Å
α angle
90.49
°
β angle
88.37
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3UTi2(FeO6)2
Ca
3.00 · 15.0%
U
1.00 · 5.0%
Ti
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-3.1697
eV/atom
Corrected total energy
-172.9019
eV
Raw total energy
-159.0084
eV

Electronic Structure

Indirect band gap
1.0379
eV
Direct band gap
1.0613
eV
DOS at Fermi level
-0.0464
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaUO4 CaTiO3 Ca3UO6 Ti(FeO2)2

Computed at

2024-05-09 02:26:53.190043

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: agm010756992).

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 agm010756992
data_agm010756992
_cell_length_a     5.39414
_cell_length_b     5.69675
_cell_length_c     7.82209
_cell_angle_alpha  90.48843
_cell_angle_beta   88.37019
_cell_angle_gamma  88.95668
_cell_volume       240.21876
_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 0.48567 0.55663 0.73955 1.00000
  Ca2 Ca 0.00990 0.05745 0.73783 1.00000
  Ca3 Ca 0.52139 0.43130 0.26084 1.00000
  U1 U 0.96885 0.91632 0.22803 1.00000
  Ti1 Ti 0.02097 0.50923 0.51640 1.00000
  Ti2 Ti 0.48149 0.01725 0.98324 1.00000
  Fe1 Fe 0.00411 0.49449 0.99325 1.00000
  Fe2 Fe 0.49713 0.99343 0.49735 1.00000
  O1 O 0.72176 0.69366 0.44266 1.00000
  O2 O 0.79879 0.18025 0.07137 1.00000
  O3 O 0.33322 0.30820 0.95208 1.00000
  O4 O 0.19429 0.77601 0.56303 1.00000
  O5 O 0.30559 0.30800 0.54146 1.00000
  O6 O 0.18530 0.83383 0.96152 1.00000
  O7 O 0.69567 0.73388 0.08538 1.00000
  O8 O 0.84157 0.17002 0.41879 1.00000
  O9 O 0.59836 0.95788 0.76545 1.00000
  O10 O 0.89529 0.45467 0.74101 1.00000
  O11 O 0.32744 0.03755 0.24685 1.00000
  O12 O 0.11318 0.56995 0.25391 1.00000
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