Navigation

HEAS Data Platform · Materials Science Database

CeSm3Ni2

Alexandria ALEX

Alex-ID: agm019538197 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3Ni2
Alex-ID
agm019538197
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.67
ų
Cell a
3.8622
Å
Cell b
8.5488
Å
Cell c
9.9715
Å
α angle
77.64
°
β angle
78.87
°
γ angle
76.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3Ni2
Ce
2.00 · 16.7%
Sm
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-65.7303
eV
Raw total energy
-65.7303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.9309
Total magnetisation
1.4943
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Sm3Ni CeNi

Computed at

2025-04-14 05:26:00

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: agm019538197).

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 agm019538197
data_agm019538197
_cell_length_a     3.86221
_cell_length_b     8.54883
_cell_length_c     9.97150
_cell_angle_alpha  77.64171
_cell_angle_beta   78.86623
_cell_angle_gamma  76.96604
_cell_volume       309.66882
_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 0.84060 0.56176 0.75758 1.00000
  Ce2 Ce 0.15940 0.43824 0.24242 1.00000
  Sm1 Sm 0.15428 0.94102 0.75079 1.00000
  Sm2 Sm 0.84572 0.05898 0.24921 1.00000
  Sm3 Sm 0.42103 0.21770 0.94022 1.00000
  Sm4 Sm 0.57897 0.78230 0.05978 1.00000
  Sm5 Sm 0.58027 0.28284 0.55758 1.00000
  Sm6 Sm 0.41973 0.71716 0.44242 1.00000
  Ni1 Ni 0.23368 0.59057 0.94207 1.00000
  Ni2 Ni 0.76632 0.40943 0.05793 1.00000
  Ni3 Ni 0.76867 0.91253 0.55031 1.00000
  Ni4 Ni 0.23133 0.08747 0.44969 1.00000
Get direct link