Navigation

HEAS Data Platform · Materials Science Database

CeSm2InFe

Alexandria ALEX

Alex-ID: agm059063448 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeSm2InFe
Alex-ID
agm059063448
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
267.21
ų
Cell a
8.0666
Å
Cell b
4.9591
Å
Cell c
7.3377
Å
α angle
90.00
°
β angle
114.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2InFe
Ce
2.00 · 20.0%
Sm
4.00 · 40.0%
In
2.00 · 20.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.2203
eV/atom
Corrected total energy
-55.4299
eV
Raw total energy
-55.4299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1521_spg11

Decomposition

Sm2In CeFe

Computed at

2025-01-17 23:54:03

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: agm059063448).

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 agm059063448
data_agm059063448
_cell_length_a     8.06658
_cell_length_b     4.95910
_cell_length_c     7.33765
_cell_angle_alpha  90.00000
_cell_angle_beta   114.44627
_cell_angle_gamma  90.00000
_cell_volume       267.21318
_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 0.39389 0.25000 0.27383 1.00000
  Ce2 Ce 0.60611 0.75000 0.72617 1.00000
  Sm1 Sm 0.10661 0.75000 0.35135 1.00000
  Sm2 Sm 0.24365 0.75000 0.92828 1.00000
  Sm3 Sm 0.89339 0.25000 0.64865 1.00000
  Sm4 Sm 0.75635 0.25000 0.07172 1.00000
  In1 In 0.32375 0.25000 0.69434 1.00000
  In2 In 0.67625 0.75000 0.30566 1.00000
  Fe1 Fe 0.11824 0.25000 0.08797 1.00000
  Fe2 Fe 0.88176 0.75000 0.91203 1.00000
Get direct link