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Sr2CeTl3

Alexandria ALEX

Alex-ID: agm003420331 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2CeTl3
Alex-ID
agm003420331
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
440.56
ų
Cell a
4.1166
Å
Cell b
7.7128
Å
Cell c
14.0275
Å
α angle
90.00
°
β angle
98.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CeTl3
Sr
4.00 · 33.3%
Ce
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-0.1344
eV/atom
Corrected total energy
-34.4367
eV
Raw total energy
-34.4367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.5193
Total magnetisation
2.8168
μB

Additional Information

Prototype ID

AB2C3_909_spg63

Decomposition

CeTl SrTl

Computed at

2022-02-14 22:00:08.556841

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: agm003420331).

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 agm003420331
data_agm003420331
_cell_length_a     4.11665
_cell_length_b     7.71280
_cell_length_c     14.02750
_cell_angle_alpha  90.00000
_cell_angle_beta   98.43776
_cell_angle_gamma  90.00000
_cell_volume       440.56479
_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
  Sr1 Sr 0.15462 0.75000 0.30924 1.00000
  Sr2 Sr 0.84538 0.25000 0.69076 1.00000
  Sr3 Sr 0.98170 0.75000 0.96340 1.00000
  Sr4 Sr 0.01830 0.25000 0.03660 1.00000
  Ce1 Ce 0.34561 0.75000 0.69121 1.00000
  Ce2 Ce 0.65439 0.25000 0.30879 1.00000
  Tl1 Tl 0.42939 0.45404 0.85879 1.00000
  Tl2 Tl 0.57061 0.54596 0.14121 1.00000
  Tl3 Tl 0.42939 0.04596 0.85879 1.00000
  Tl4 Tl 0.57061 0.95404 0.14121 1.00000
  Tl5 Tl 0.75364 0.75000 0.50727 1.00000
  Tl6 Tl 0.24636 0.25000 0.49273 1.00000
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