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Ce2Sm(ErSb2)3

Alexandria ALEX

Alex-ID: agm033444153 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(ErSb2)3
Alex-ID
agm033444153
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.88
ų
Cell a
9.8755
Å
Cell b
9.8755
Å
Cell c
8.8341
Å
α angle
77.24
°
β angle
77.24
°
γ angle
25.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(ErSb2)3
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Er
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.0915
eV/atom
Corrected total energy
-68.1127
eV
Raw total energy
-68.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.4931
Total magnetisation
1.4359
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

CeSm2Sb3 CeEr4Sb5 CeErSb2

Computed at

2024-08-25 00:04:29.234188

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: agm033444153).

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 agm033444153
data_agm033444153
_cell_length_a     9.87554
_cell_length_b     9.87554
_cell_length_c     8.83413
_cell_angle_alpha  77.23645
_cell_angle_beta   77.23645
_cell_angle_gamma  25.92623
_cell_volume       366.87772
_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 0.83402 0.83402 0.83214 1.00000
  Ce2 Ce 0.16598 0.16598 0.16786 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83373 0.83373 0.33368 1.00000
  Er3 Er 0.16627 0.16627 0.66632 1.00000
  Sb1 Sb 0.33154 0.33154 0.57859 1.00000
  Sb2 Sb 0.66495 0.66495 0.91201 1.00000
  Sb3 Sb 0.66846 0.66846 0.42141 1.00000
  Sb4 Sb 0.99814 0.99814 0.24547 1.00000
  Sb5 Sb 0.00186 0.00186 0.75453 1.00000
  Sb6 Sb 0.33505 0.33505 0.08799 1.00000
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