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CeSmCd2

Alexandria ALEX

Alex-ID: agm005658673 · Space group: Pmma (#51)

Basic Information

Formula
CeSmCd2
Alex-ID
agm005658673
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
219.38
ų
Cell a
3.4783
Å
Cell b
7.6443
Å
Cell c
8.2507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmCd2
Ce
2.00 · 25.0%
Sm
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-26.6935
eV
Raw total energy
-26.6935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.9600
Total magnetisation
3.1512
μB

Additional Information

Prototype ID

ABC2_8993_spg51

Decomposition

SmCd CeSmCd4 Ce

Computed at

2023-07-11 21:45:57.849776

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: agm005658673).

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 agm005658673
data_agm005658673
_cell_length_a     3.47826
_cell_length_b     7.64432
_cell_length_c     8.25065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.37632
_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 0.00000 0.25000 0.02495 1.00000
  Ce2 Ce 0.00000 0.75000 0.97505 1.00000
  Sm1 Sm 0.00000 0.25000 0.46851 1.00000
  Sm2 Sm 0.00000 0.75000 0.53149 1.00000
  Cd1 Cd 0.50000 0.96068 0.25734 1.00000
  Cd2 Cd 0.50000 0.03932 0.74266 1.00000
  Cd3 Cd 0.50000 0.46068 0.74266 1.00000
  Cd4 Cd 0.50000 0.53932 0.25734 1.00000
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