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Cs2Sm2Th3

Alexandria ALEX

Alex-ID: agm009750107 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sm2Th3
Alex-ID
agm009750107
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.64
ų
Cell a
6.5126
Å
Cell b
6.5126
Å
Cell c
8.4562
Å
α angle
82.40
°
β angle
82.40
°
γ angle
47.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sm2Th3
Cs
2.00 · 28.6%
Sm
2.00 · 28.6%
Th
3.00 · 42.9%

Energy & Stability

Energy above hull
0.7554
eV/atom
Formation energy
0.7512
eV/atom
Corrected total energy
-28.1688
eV
Raw total energy
-28.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
11.2029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

SmTh4 Cs Sm

Computed at

2024-05-28 20:55:19.596121

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: agm009750107).

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 agm009750107
data_agm009750107
_cell_length_a     6.51257
_cell_length_b     6.51257
_cell_length_c     8.45623
_cell_angle_alpha  82.39639
_cell_angle_beta   82.39639
_cell_angle_gamma  47.73843
_cell_volume       262.64382
_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
  Cs1 Cs 0.56838 0.56838 0.79746 1.00000
  Cs2 Cs 0.43162 0.43162 0.20254 1.00000
  Sm1 Sm 0.84780 0.84780 0.90388 1.00000
  Sm2 Sm 0.15220 0.15220 0.09612 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.29190 0.29190 0.61382 1.00000
  Th3 Th 0.70810 0.70810 0.38618 1.00000
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