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UTl2CdO8

Alexandria ALEX

Alex-ID: agm004887091 · Space group: C2/m (#12)

Basic Information

Formula
UTl2CdO8
Alex-ID
agm004887091
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.22
ų
Cell a
5.1939
Å
Cell b
5.1804
Å
Cell c
6.8618
Å
α angle
87.70
°
β angle
92.28
°
γ angle
92.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2CdO8
U
1.00 · 8.3%
Tl
2.00 · 16.7%
Cd
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-1.7524
eV/atom
Corrected total energy
-77.6383
eV
Raw total energy
-72.0200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
10.9709
Total magnetisation
1.2097
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

TlO4 UCdO4 Tl2O3

Computed at

2023-01-01 22:23:28.534255

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: agm004887091).

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 agm004887091
data_agm004887091
_cell_length_a     5.19393
_cell_length_b     5.18035
_cell_length_c     6.86181
_cell_angle_alpha  87.69900
_cell_angle_beta   92.27989
_cell_angle_gamma  92.08704
_cell_volume       184.21940
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.48722 0.51273 0.74699 1.00000
  Tl2 Tl 0.51278 0.48727 0.25301 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.18766 0.80937 0.20640 1.00000
  O2 O 0.69632 0.69916 0.99989 1.00000
  O3 O 0.82609 0.17647 0.23416 1.00000
  O4 O 0.81234 0.19063 0.79360 1.00000
  O5 O 0.30368 0.30084 0.00011 1.00000
  O6 O 0.17391 0.82353 0.76584 1.00000
  O7 O 0.69192 0.69533 0.49980 1.00000
  O8 O 0.30808 0.30467 0.50020 1.00000
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