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Ce5(Sm2Nb)2

Alexandria ALEX

Alex-ID: agm012007145 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(Sm2Nb)2
Alex-ID
agm012007145
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.60
ų
Cell a
3.7502
Å
Cell b
8.5971
Å
Cell c
10.0424
Å
α angle
101.39
°
β angle
79.26
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(Sm2Nb)2
Ce
5.00 · 45.5%
Sm
4.00 · 36.4%
Nb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
0.2165
eV/atom
Corrected total energy
-66.3214
eV
Raw total energy
-66.3214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
26.2169
Total magnetisation
2.1512
μB

Additional Information

Prototype ID

A2B4C5_605_spg12

Decomposition

Ce Sm Nb

Computed at

2024-06-04 19:03:15.430404

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: agm012007145).

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 agm012007145
data_agm012007145
_cell_length_a     3.75016
_cell_length_b     8.59706
_cell_length_c     10.04241
_cell_angle_alpha  101.38869
_cell_angle_beta   79.25730
_cell_angle_gamma  89.99183
_cell_volume       311.60384
_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 0.31389 0.86296 0.87254 1.00000
  Ce2 Ce 0.68611 0.13704 0.12746 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Ce4 Ce 0.03863 0.20255 0.42219 1.00000
  Ce5 Ce 0.96137 0.79745 0.57781 1.00000
  Sm1 Sm 0.59426 0.52675 0.31169 1.00000
  Sm2 Sm 0.40574 0.47325 0.68831 1.00000
  Sm3 Sm 0.14995 0.80721 0.19951 1.00000
  Sm4 Sm 0.85005 0.19279 0.80049 1.00000
  Nb1 Nb 0.23248 0.40362 0.03534 1.00000
  Nb2 Nb 0.76752 0.59638 0.96466 1.00000
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