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Ce2SmHo8

Alexandria ALEX

Alex-ID: agm003522673 · Space group: C2/m (#12)

Basic Information

Formula
Ce2SmHo8
Alex-ID
agm003522673
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.92
ų
Cell a
5.4968
Å
Cell b
9.9875
Å
Cell c
9.9875
Å
α angle
40.94
°
β angle
92.52
°
γ angle
92.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmHo8
Ce
2.00 · 18.2%
Sm
1.00 · 9.1%
Ho
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
0.2019
eV/atom
Corrected total energy
-50.9987
eV
Raw total energy
-50.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
22.6449
Total magnetisation
1.6066
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

SmHo8 Ce

Computed at

2022-03-13 22:34:44.536925

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: agm003522673).

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 agm003522673
data_agm003522673
_cell_length_a     5.49684
_cell_length_b     9.98751
_cell_length_c     9.98751
_cell_angle_alpha  40.94289
_cell_angle_beta   92.51579
_cell_angle_gamma  92.51579
_cell_volume       358.91754
_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 0.74347 0.28612 0.28612 1.00000
  Ce2 Ce 0.25653 0.71388 0.71388 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.26483 0.13570 0.60097 1.00000
  Ho2 Ho 0.26483 0.60097 0.13570 1.00000
  Ho3 Ho 0.73517 0.86430 0.39903 1.00000
  Ho4 Ho 0.23893 0.54657 0.54657 1.00000
  Ho5 Ho 0.73517 0.39903 0.86430 1.00000
  Ho6 Ho 0.23326 0.18700 0.18700 1.00000
  Ho7 Ho 0.76674 0.81300 0.81300 1.00000
  Ho8 Ho 0.76107 0.45343 0.45343 1.00000
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