Navigation

HEAS Data Platform · Materials Science Database

CeNd(SmMg2)2

Alexandria ALEX

Alex-ID: agm034285343 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeNd(SmMg2)2
Alex-ID
agm034285343
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.10
ų
Cell a
9.4426
Å
Cell b
9.4426
Å
Cell c
9.4426
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(SmMg2)2
Ce
1.00 · 12.5%
Nd
1.00 · 12.5%
Sm
2.00 · 25.0%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.0526
eV/atom
Corrected total energy
-26.9524
eV
Raw total energy
-26.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9211
Total magnetisation
0.9906
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NdMg3 NdSm5Mg6 NdSm2Mg3 Ce

Computed at

2024-12-08 15:23:45

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: agm034285343).

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 agm034285343
data_agm034285343
_cell_length_a     9.44264
_cell_length_b     9.44264
_cell_length_c     9.44264
_cell_angle_alpha  33.55347
_cell_angle_beta   33.55347
_cell_angle_gamma  33.55347
_cell_volume       229.09908
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.25094 0.25094 0.25094 1.00000
  Sm2 Sm 0.74906 0.74906 0.74906 1.00000
  Mg1 Mg 0.62481 0.62481 0.62481 1.00000
  Mg2 Mg 0.12486 0.12486 0.12486 1.00000
  Mg3 Mg 0.87514 0.87514 0.87514 1.00000
  Mg4 Mg 0.37519 0.37519 0.37519 1.00000
Get direct link