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CaU3TiPdO8

Alexandria ALEX

Alex-ID: agm010963405 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaU3TiPdO8
Alex-ID
agm010963405
Elements
5
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.86
ų
Cell a
5.5315
Å
Cell b
5.8934
Å
Cell c
7.0479
Å
α angle
102.15
°
β angle
94.75
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU3TiPdO8
Ca
1.00 · 7.1%
U
3.00 · 21.4%
Ti
1.00 · 7.1%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3810
eV/atom
Formation energy
-2.9710
eV/atom
Corrected total energy
-130.2142
eV
Raw total energy
-124.5959
eV

Electronic Structure

Indirect band gap
0.0285
eV
Direct band gap
0.0350
eV
DOS at Fermi level
12.8839
Total magnetisation
2.2563
μB

Additional Information

Prototype ID

ABCD3E8_22_spg1

Decomposition

Ca9UTi10O30 TiPd2 CaO UO2 TiPd3

Computed at

2024-07-12 22:30:35.963642

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: agm010963405).

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 agm010963405
data_agm010963405
_cell_length_a     5.53150
_cell_length_b     5.89340
_cell_length_c     7.04789
_cell_angle_alpha  102.14715
_cell_angle_beta   94.74783
_cell_angle_gamma  100.77218
_cell_volume       218.86365
_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 0.98628 0.98414 0.54700 1.00000
  U1 U 0.54795 0.32211 0.37617 1.00000
  U2 U 0.53231 0.14915 0.84122 1.00000
  U3 U 0.04646 0.65807 0.90731 1.00000
  Ti1 Ti 0.07824 0.23995 0.09839 1.00000
  Pd1 Pd 0.41257 0.68398 0.27319 1.00000
  O1 O 0.19846 0.31531 0.83345 1.00000
  O2 O 0.84104 0.96548 0.89760 1.00000
  O3 O 0.79149 0.39575 0.10186 1.00000
  O4 O 0.34804 0.03970 0.08407 1.00000
  O5 O 0.72534 0.46945 0.69180 1.00000
  O6 O 0.24478 0.81196 0.70896 1.00000
  O7 O 0.58582 0.02902 0.48709 1.00000
  O8 O 0.13210 0.23752 0.37095 1.00000
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