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Ca2SmTl3

Alexandria ALEX

Alex-ID: agm016046035 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2SmTl3
Alex-ID
agm016046035
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.41
ų
Cell a
8.7742
Å
Cell b
8.7742
Å
Cell c
7.6218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmTl3
Ca
4.00 · 33.3%
Sm
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-36.6394
eV
Raw total energy
-36.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Ca2SmTl3

Computed at

2025-04-15 04:21:28

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: agm016046035).

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 agm016046035
data_agm016046035
_cell_length_a     8.77417
_cell_length_b     8.77417
_cell_length_c     7.62179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.33174
_cell_volume       350.40846
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.33329 0.66671 0.00000 1.00000
  Ca4 Ca 0.66671 0.33329 0.00000 1.00000
  Sm1 Sm 0.33911 0.66089 0.50000 1.00000
  Sm2 Sm 0.66089 0.33911 0.50000 1.00000
  Tl1 Tl 0.83156 0.16844 0.25342 1.00000
  Tl2 Tl 0.50000 0.50000 0.75451 1.00000
  Tl3 Tl 0.16844 0.83156 0.74658 1.00000
  Tl4 Tl 0.83156 0.16844 0.74658 1.00000
  Tl5 Tl 0.16844 0.83156 0.25342 1.00000
  Tl6 Tl 0.50000 0.50000 0.24549 1.00000
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