Navigation

HEAS Data Platform · Materials Science Database

CeSmCo2

Alexandria ALEX

Alex-ID: agm005690272 · Space group: P2/c (#13)

Basic Information

Formula
CeSmCo2
Alex-ID
agm005690272
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
323.29
ų
Cell a
6.1011
Å
Cell b
6.1453
Å
Cell c
9.0258
Å
α angle
90.00
°
β angle
107.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmCo2
Ce
4.00 · 25.0%
Sm
4.00 · 25.0%
Co
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-102.5908
eV
Raw total energy
-102.5908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
14.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9120_spg13

Decomposition

Ce2Co3 Ce(SmCo)2 SmCo

Computed at

2023-07-11 23:15:37.869523

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: agm005690272).

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 agm005690272
data_agm005690272
_cell_length_a     6.10109
_cell_length_b     6.14533
_cell_length_c     9.02584
_cell_angle_alpha  90.00000
_cell_angle_beta   107.19172
_cell_angle_gamma  90.00000
_cell_volume       323.28790
_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 0.53933 0.86713 0.34344 1.00000
  Ce2 Ce 0.46067 0.13287 0.65656 1.00000
  Ce3 Ce 0.96067 0.86713 0.15656 1.00000
  Ce4 Ce 0.03933 0.13287 0.84344 1.00000
  Sm1 Sm 0.95669 0.63807 0.65201 1.00000
  Sm2 Sm 0.04331 0.36193 0.34799 1.00000
  Sm3 Sm 0.54331 0.63807 0.84799 1.00000
  Sm4 Sm 0.45669 0.36193 0.15201 1.00000
  Co1 Co 0.91605 0.33348 0.02172 1.00000
  Co2 Co 0.08395 0.66652 0.97828 1.00000
  Co3 Co 0.58395 0.33348 0.47828 1.00000
  Co4 Co 0.41605 0.66652 0.52172 1.00000
  Co5 Co 0.56353 0.12840 0.91166 1.00000
  Co6 Co 0.43647 0.87160 0.08834 1.00000
  Co7 Co 0.93647 0.12840 0.58834 1.00000
  Co8 Co 0.06353 0.87160 0.41166 1.00000
Get direct link