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Sr4CeTl5

Alexandria ALEX

Alex-ID: agm014229863 · Space group: C2/m (#12)

Basic Information

Formula
Sr4CeTl5
Alex-ID
agm014229863
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.65
ų
Cell a
9.0376
Å
Cell b
9.0376
Å
Cell c
7.0374
Å
α angle
75.26
°
β angle
104.74
°
γ angle
142.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CeTl5
Sr
4.00 · 40.0%
Ce
1.00 · 10.0%
Tl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.3713
eV/atom
Corrected total energy
-28.2366
eV
Raw total energy
-28.2366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.4586
Total magnetisation
1.1047
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

CeTl SrTl

Computed at

2025-01-25 06:12:34

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: agm014229863).

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 agm014229863
data_agm014229863
_cell_length_a     9.03763
_cell_length_b     9.03763
_cell_length_c     7.03737
_cell_angle_alpha  75.26439
_cell_angle_beta   104.73561
_cell_angle_gamma  142.81645
_cell_volume       334.65126
_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 0.70139 0.29861 0.30160 1.00000
  Sr2 Sr 0.89670 0.10330 0.08013 1.00000
  Sr3 Sr 0.29861 0.70139 0.69840 1.00000
  Sr4 Sr 0.10330 0.89670 0.91987 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.30879 0.69121 0.20960 1.00000
  Tl2 Tl 0.09300 0.90700 0.41433 1.00000
  Tl3 Tl 0.90700 0.09300 0.58567 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.69121 0.30879 0.79040 1.00000
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