Navigation

HEAS Data Platform · Materials Science Database

Ce(Sm4Tl3)2

Alexandria ALEX

Alex-ID: agm003698522 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Sm4Tl3)2
Alex-ID
agm003698522
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
493.43
ų
Cell a
9.3045
Å
Cell b
9.3045
Å
Cell c
8.4953
Å
α angle
56.80
°
β angle
56.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Sm4Tl3)2
Ce
1.00 · 6.7%
Sm
8.00 · 53.3%
Tl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-59.8709
eV
Raw total energy
-59.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1275
Total magnetisation
1.8998
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Sm5Tl3 SmTl Ce

Computed at

2022-04-13 11:29:22.974316

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: agm003698522).

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 agm003698522
data_agm003698522
_cell_length_a     9.30453
_cell_length_b     9.30453
_cell_length_c     8.49529
_cell_angle_alpha  56.79549
_cell_angle_beta   56.79549
_cell_angle_gamma  60.00000
_cell_volume       493.42660
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.56271 0.21786 0.33233 1.00000
  Sm2 Sm 0.78214 0.11291 0.66767 1.00000
  Sm3 Sm 0.11291 0.43729 0.66767 1.00000
  Sm4 Sm 0.66797 0.66797 0.99610 1.00000
  Sm5 Sm 0.33203 0.33203 0.00390 1.00000
  Sm6 Sm 0.88709 0.56271 0.33233 1.00000
  Sm7 Sm 0.21786 0.88709 0.33233 1.00000
  Sm8 Sm 0.43729 0.78214 0.66767 1.00000
  Tl1 Tl 0.39875 0.06052 0.81814 1.00000
  Tl2 Tl 0.93948 0.27741 0.18186 1.00000
  Tl3 Tl 0.27741 0.60125 0.18186 1.00000
  Tl4 Tl 0.72259 0.39875 0.81814 1.00000
  Tl5 Tl 0.06052 0.72259 0.81814 1.00000
  Tl6 Tl 0.60125 0.93948 0.18186 1.00000
Get direct link