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CeSm5Tm

Alexandria ALEX

Alex-ID: agm005807764 · Space group: P2/m (#10)

Basic Information

Formula
CeSm5Tm
Alex-ID
agm005807764
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
231.15
ų
Cell a
7.9477
Å
Cell b
10.5706
Å
Cell c
9.5375
Å
α angle
44.58
°
β angle
33.73
°
γ angle
31.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm5Tm
Ce
1.00 · 14.3%
Sm
5.00 · 71.4%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2856
eV/atom
Formation energy
0.2847
eV/atom
Corrected total energy
-32.0304
eV
Raw total energy
-32.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.0641
Total magnetisation
0.1157
μB

Additional Information

Prototype ID

ABC5_833_spg10

Decomposition

SmTm2 Ce Sm

Computed at

2023-07-14 03:26:41.484004

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: agm005807764).

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 agm005807764
data_agm005807764
_cell_length_a     7.94768
_cell_length_b     10.57063
_cell_length_c     9.53746
_cell_angle_alpha  44.58338
_cell_angle_beta   33.73120
_cell_angle_gamma  31.29976
_cell_volume       231.14846
_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 1.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.67676 0.53793 0.99780 1.00000
  Sm2 Sm 0.53749 0.14389 0.49963 1.00000
  Sm3 Sm 0.50000 1.00000 0.00000 1.00000
  Sm4 Sm 0.46251 0.85611 0.50037 1.00000
  Sm5 Sm 0.32324 0.46207 0.00220 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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