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Sr2CeTl3

Alexandria ALEX

Alex-ID: agm020025147 · Space group: Imma (#74)

Basic Information

Formula
Sr2CeTl3
Alex-ID
agm020025147
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
393.94
ų
Cell a
9.9106
Å
Cell b
9.9106
Å
Cell c
8.0154
Å
α angle
66.19
°
β angle
113.81
°
γ angle
146.51
°

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
0.0245
eV/atom
Formation energy
-0.3398
eV/atom
Corrected total energy
-36.9005
eV
Raw total energy
-36.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.9631
Total magnetisation
2.2345
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

CeTl SrTl

Computed at

2025-04-15 10:19:21

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: agm020025147).

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 agm020025147
data_agm020025147
_cell_length_a     9.91056
_cell_length_b     9.91056
_cell_length_c     8.01543
_cell_angle_alpha  66.18637
_cell_angle_beta   113.81363
_cell_angle_gamma  146.50695
_cell_volume       393.93652
_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 0.16944 0.83056 0.91942 1.00000
  Sr2 Sr 0.49014 0.50986 0.24014 1.00000
  Sr3 Sr 0.83056 0.16944 0.08058 1.00000
  Sr4 Sr 0.50986 0.49014 0.75986 1.00000
  Ce1 Ce 0.84112 0.15888 0.59116 1.00000
  Ce2 Ce 0.15888 0.84112 0.40884 1.00000
  Tl1 Tl 0.66990 0.33010 0.19555 1.00000
  Tl2 Tl 0.33001 0.66999 0.35565 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.33010 0.66990 0.80445 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.66999 0.33001 0.64435 1.00000
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