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CeSmSb2

Alexandria ALEX

Alex-ID: agm044353726 · Space group: C2/m (#12)

Basic Information

Formula
CeSmSb2
Alex-ID
agm044353726
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.89
ų
Cell a
10.0293
Å
Cell b
10.0293
Å
Cell c
8.9750
Å
α angle
77.10
°
β angle
102.90
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmSb2
Ce
3.00 · 25.0%
Sm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.1123
eV/atom
Corrected total energy
-70.0547
eV
Raw total energy
-70.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.4387
Total magnetisation
2.3428
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

CeSmSb2

Computed at

2024-12-04 10:55:46

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: agm044353726).

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 agm044353726
data_agm044353726
_cell_length_a     10.02935
_cell_length_b     10.02935
_cell_length_c     8.97504
_cell_angle_alpha  77.10363
_cell_angle_beta   102.89637
_cell_angle_gamma  154.17005
_cell_volume       382.89209
_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 0.83383 0.16617 0.16777 1.00000
  Ce2 Ce 0.16617 0.83383 0.83223 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16720 0.83280 0.33533 1.00000
  Sm3 Sm 0.83280 0.16720 0.66467 1.00000
  Sb1 Sb 0.66689 0.33311 0.08394 1.00000
  Sb2 Sb 0.66643 0.33357 0.58357 1.00000
  Sb3 Sb 0.33311 0.66689 0.91606 1.00000
  Sb4 Sb 0.99952 0.00048 0.74985 1.00000
  Sb5 Sb 0.00048 0.99952 0.25015 1.00000
  Sb6 Sb 0.33357 0.66643 0.41643 1.00000
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