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Ca2Sm2Tl7

Alexandria ALEX

Alex-ID: agm003324928 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca2Sm2Tl7
Alex-ID
agm003324928
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
369.39
ų
Cell a
6.9830
Å
Cell b
7.8369
Å
Cell c
6.9830
Å
α angle
90.01
°
β angle
104.84
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm2Tl7
Ca
2.00 · 18.2%
Sm
2.00 · 18.2%
Tl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3453
eV/atom
Formation energy
-0.0109
eV/atom
Corrected total energy
-30.1345
eV
Raw total energy
-30.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Ca5SmTl6 Sm3Tl5 SmTl3

Computed at

2022-01-24 02:36:19.440184

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: agm003324928).

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 agm003324928
data_agm003324928
_cell_length_a     6.98300
_cell_length_b     7.83685
_cell_length_c     6.98300
_cell_angle_alpha  90.00635
_cell_angle_beta   104.84228
_cell_angle_gamma  89.99365
_cell_volume       369.39254
_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 0.80471 0.50000 0.80471 1.00000
  Ca2 Ca 0.19529 0.50000 0.19529 1.00000
  Sm1 Sm 0.69905 0.99998 0.30095 1.00000
  Sm2 Sm 0.30095 0.00002 0.69905 1.00000
  Tl1 Tl 0.99979 0.29724 0.50034 1.00000
  Tl2 Tl 0.50034 0.70276 0.99979 1.00000
  Tl3 Tl 0.00021 0.70276 0.49966 1.00000
  Tl4 Tl 0.49966 0.29724 0.00021 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.50023 0.71272 0.49977 1.00000
  Tl7 Tl 0.49977 0.28728 0.50023 1.00000
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