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CeSmTh

Alexandria ALEX

Alex-ID: agm003601271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeSmTh
Alex-ID
agm003601271
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.11
ų
Cell a
3.5434
Å
Cell b
3.5434
Å
Cell c
17.3261
Å
α angle
90.01
°
β angle
95.86
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmTh
Ce
2.00 · 33.3%
Sm
2.00 · 33.3%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-35.8816
eV
Raw total energy
-35.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.9158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2291_spg2

Decomposition

Ce3Th Sm CeTh3

Computed at

2022-03-06 15:18:59.996756

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: agm003601271).

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 agm003601271
data_agm003601271
_cell_length_a     3.54335
_cell_length_b     3.54335
_cell_length_c     17.32609
_cell_angle_alpha  90.01212
_cell_angle_beta   95.86034
_cell_angle_gamma  119.98038
_cell_volume       187.11197
_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 0.83511 0.41862 0.25373 1.00000
  Ce2 Ce 0.16489 0.58138 0.74627 1.00000
  Sm1 Sm 0.60871 0.30331 0.91202 1.00000
  Sm2 Sm 0.39129 0.69669 0.08798 1.00000
  Th1 Th 0.27694 0.13904 0.41598 1.00000
  Th2 Th 0.72306 0.86096 0.58402 1.00000
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