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CaSm3Tl2

Alexandria ALEX

Alex-ID: agm005616675 · Space group: Pmma (#51)

Basic Information

Formula
CaSm3Tl2
Alex-ID
agm005616675
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
363.06
ų
Cell a
5.4851
Å
Cell b
6.9044
Å
Cell c
9.5867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm3Tl2
Ca
2.00 · 16.7%
Sm
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-45.5280
eV
Raw total energy
-45.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.5942
Total magnetisation
1.4269
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Sm5Tl3 CaSmTl Sm

Computed at

2023-08-07 08:33:59.692365

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: agm005616675).

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 agm005616675
data_agm005616675
_cell_length_a     5.48513
_cell_length_b     6.90441
_cell_length_c     9.58666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.06195
_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 0.50000 0.50011 0.50017 1.00000
  Ca2 Ca 0.50000 0.00011 0.49983 1.00000
  Sm1 Sm 0.00000 0.49990 0.99986 1.00000
  Sm2 Sm 0.00000 0.99990 0.00014 1.00000
  Sm3 Sm 0.50000 0.74977 0.16681 1.00000
  Sm4 Sm 0.50000 0.24977 0.83319 1.00000
  Sm5 Sm 0.00000 0.25023 0.33205 1.00000
  Sm6 Sm 0.00000 0.75023 0.66795 1.00000
  Tl1 Tl 0.50000 0.74987 0.83432 1.00000
  Tl2 Tl 0.50000 0.24987 0.16568 1.00000
  Tl3 Tl 0.00000 0.25012 0.66491 1.00000
  Tl4 Tl 0.00000 0.75012 0.33509 1.00000
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