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Ce6Tl2O

Alexandria ALEX

Alex-ID: agm005776763 · Space group: Immm (#71)

Basic Information

Formula
Ce6Tl2O
Alex-ID
agm005776763
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
454.45
ų
Cell a
6.6446
Å
Cell b
6.6897
Å
Cell c
10.2237
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Tl2O
Ce
12.00 · 66.7%
Tl
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.7739
eV/atom
Corrected total energy
-104.5175
eV
Raw total energy
-103.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
45.2120
Total magnetisation
7.4661
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce2Tl Ce CeO

Computed at

2023-07-09 05:42:22.164179

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: agm005776763).

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 agm005776763
data_agm005776763
_cell_length_a     6.64462
_cell_length_b     6.68974
_cell_length_c     10.22372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01811
_cell_angle_gamma  90.00000
_cell_volume       454.45211
_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
  Ce1 Ce 0.99996 0.00001 0.26808 1.00000
  Ce2 Ce 0.70712 0.75328 0.50005 1.00000
  Ce3 Ce 0.79293 0.74679 0.99997 1.00000
  Ce4 Ce 0.70707 0.24679 0.50003 1.00000
  Ce5 Ce 0.79288 0.25328 0.99995 1.00000
  Ce6 Ce 0.50004 0.50001 0.23192 1.00000
  Ce7 Ce 0.00004 0.99999 0.73192 1.00000
  Ce8 Ce 0.29288 0.24672 0.49995 1.00000
  Ce9 Ce 0.20707 0.25321 0.00003 1.00000
  Ce10 Ce 0.29293 0.75321 0.49997 1.00000
  Ce11 Ce 0.20712 0.74672 0.00005 1.00000
  Ce12 Ce 0.49996 0.49999 0.76808 1.00000
  Tl1 Tl 0.99999 0.49999 0.73255 1.00000
  Tl2 Tl 0.50001 0.99999 0.76745 1.00000
  Tl3 Tl 0.49999 0.00001 0.23255 1.00000
  Tl4 Tl 0.00001 0.50001 0.26745 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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