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CeTmSb

Alexandria ALEX

Alex-ID: agm003609727 · Space group: R-3m (#166)

Basic Information

Formula
CeTmSb
Alex-ID
agm003609727
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.54
ų
Cell a
4.9072
Å
Cell b
4.9072
Å
Cell c
8.8814
Å
α angle
73.96
°
β angle
73.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmSb
Ce
2.00 · 33.3%
Tm
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3472
eV/atom
Formation energy
-0.4532
eV/atom
Corrected total energy
-31.7745
eV
Raw total energy
-31.7745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.8160
Total magnetisation
2.3955
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

CeTmSb

Computed at

2022-03-09 20:44:57.862447

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: agm003609727).

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 agm003609727
data_agm003609727
_cell_length_a     4.90719
_cell_length_b     4.90719
_cell_length_c     8.88144
_cell_angle_alpha  73.96283
_cell_angle_beta   73.96283
_cell_angle_gamma  60.00000
_cell_volume       175.53965
_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 0.85728 0.85728 0.42817 1.00000
  Ce2 Ce 0.14272 0.14272 0.57183 1.00000
  Tm1 Tm 0.71107 0.71107 0.86680 1.00000
  Tm2 Tm 0.28893 0.28893 0.13320 1.00000
  Sb1 Sb 0.58691 0.58691 0.23928 1.00000
  Sb2 Sb 0.41309 0.41309 0.76072 1.00000
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