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Ce(SmTh6)2

Alexandria ALEX

Alex-ID: agm005804487 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce(SmTh6)2
Alex-ID
agm005804487
Elements
3
Sites
30
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
999.40
ų
Cell a
6.7524
Å
Cell b
6.7524
Å
Cell c
24.8722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SmTh6)2
Ce
2.00 · 6.7%
Sm
4.00 · 13.3%
Th
24.00 · 80.0%

Energy & Stability

Energy above hull
0.2505
eV/atom
Formation energy
0.2375
eV/atom
Corrected total energy
-201.7727
eV
Raw total energy
-201.7727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
55.1341
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

SmTh4 Th CeTh3

Computed at

2023-07-19 20:24:40.951823

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: agm005804487).

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 agm005804487
data_agm005804487
_cell_length_a     6.75239
_cell_length_b     6.75239
_cell_length_c     24.87221
_cell_angle_alpha  89.99992
_cell_angle_beta   90.00008
_cell_angle_gamma  61.79657
_cell_volume       999.40486
_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 0.50000 1.00000 1.00000 1.00000
  Ce2 Ce 1.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 1.00000 0.26519 1.00000
  Sm2 Sm 0.00000 0.50000 0.26519 1.00000
  Sm3 Sm 1.00000 0.50000 0.73481 1.00000
  Sm4 Sm 0.50000 0.00000 0.73481 1.00000
  Th1 Th 0.50000 0.50000 0.80748 1.00000
  Th2 Th 1.00000 0.00000 0.80748 1.00000
  Th3 Th 0.75000 0.75000 0.87578 1.00000
  Th4 Th 0.25000 0.75000 0.93240 1.00000
  Th5 Th 0.00000 1.00000 0.32120 1.00000
  Th6 Th 0.25000 0.75000 0.06760 1.00000
  Th7 Th 0.75000 0.25000 0.56331 1.00000
  Th8 Th 0.50000 0.50000 0.32120 1.00000
  Th9 Th 0.25000 0.25000 0.87578 1.00000
  Th10 Th 0.75000 0.75000 0.12422 1.00000
  Th11 Th 0.25000 0.25000 0.58186 1.00000
  Th12 Th 0.75000 0.25000 0.43669 1.00000
  Th13 Th 1.00000 0.00000 0.67880 1.00000
  Th14 Th 0.25000 0.25000 0.41814 1.00000
  Th15 Th 0.25000 0.25000 0.12422 1.00000
  Th16 Th 0.75000 0.75000 0.41814 1.00000
  Th17 Th 0.75000 0.75000 0.58186 1.00000
  Th18 Th 0.00000 1.00000 0.19252 1.00000
  Th19 Th 0.25000 0.75000 0.56331 1.00000
  Th20 Th 0.50000 0.50000 0.67880 1.00000
  Th21 Th 0.75000 0.25000 0.93240 1.00000
  Th22 Th 0.50000 0.50000 0.19252 1.00000
  Th23 Th 0.25000 0.75000 0.43669 1.00000
  Th24 Th 0.75000 0.25000 0.06760 1.00000
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