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Ce2Sm(TmSb2)3

Alexandria ALEX

Alex-ID: agm044372501 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(TmSb2)3
Alex-ID
agm044372501
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.02
ų
Cell a
7.6539
Å
Cell b
7.6539
Å
Cell c
7.6331
Å
α angle
80.38
°
β angle
80.38
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(TmSb2)3
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Tm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.0782
eV/atom
Corrected total energy
-67.6781
eV
Raw total energy
-67.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.1683
Total magnetisation
1.5235
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeTmSb2 CeSm2Sb3 TmSb

Computed at

2024-11-08 20:56:40.969774

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: agm044372501).

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 agm044372501
data_agm044372501
_cell_length_a     7.65387
_cell_length_b     7.65387
_cell_length_c     7.63310
_cell_angle_alpha  80.37886
_cell_angle_beta   80.37886
_cell_angle_gamma  119.99100
_cell_volume       365.01621
_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 0.66666 0.33334 0.00000 1.00000
  Ce2 Ce 0.33334 0.66666 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83335 0.16665 0.50000 1.00000
  Tm2 Tm 0.16665 0.83335 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.58013 0.91364 0.25917 1.00000
  Sb2 Sb 0.75325 0.75325 0.74005 1.00000
  Sb3 Sb 0.41987 0.08636 0.74083 1.00000
  Sb4 Sb 0.91364 0.58013 0.25917 1.00000
  Sb5 Sb 0.24675 0.24675 0.25995 1.00000
  Sb6 Sb 0.08636 0.41987 0.74083 1.00000
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