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CeSm5Ho

Alexandria ALEX

Alex-ID: agm005807789 · Space group: P2/m (#10)

Basic Information

Formula
CeSm5Ho
Alex-ID
agm005807789
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
232.39
ų
Cell a
7.8846
Å
Cell b
10.5403
Å
Cell c
9.5090
Å
α angle
44.97
°
β angle
34.23
°
γ angle
31.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm5Ho
Ce
1.00 · 14.3%
Sm
5.00 · 71.4%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2841
eV/atom
Formation energy
0.2832
eV/atom
Corrected total energy
-32.1473
eV
Raw total energy
-32.1473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.4722
Total magnetisation
-0.3853
μB

Additional Information

Prototype ID

ABC5_833_spg10

Decomposition

Sm2Ho7 Ce Sm

Computed at

2023-07-14 04:11:42.796904

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: agm005807789).

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 agm005807789
data_agm005807789
_cell_length_a     7.88458
_cell_length_b     10.54035
_cell_length_c     9.50899
_cell_angle_alpha  44.97479
_cell_angle_beta   34.23328
_cell_angle_gamma  31.51749
_cell_volume       232.39336
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.68047 0.53593 0.99643 1.00000
  Sm2 Sm 0.53353 0.14663 0.49897 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.46647 0.85337 0.50103 1.00000
  Sm5 Sm 0.31953 0.46407 0.00357 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
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