Navigation

HEAS Data Platform · Materials Science Database

CeNd3(SmBi3)2

Alexandria ALEX

Alex-ID: agm033007668 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3(SmBi3)2
Alex-ID
agm033007668
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.54
ų
Cell a
7.9491
Å
Cell b
7.9491
Å
Cell c
7.9570
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(SmBi3)2
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.9176
eV/atom
Corrected total energy
-63.9952
eV
Raw total energy
-63.9952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
6.6827
Total magnetisation
0.7152
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd3SmBi4 CeNd2Bi3 NdSm3Bi4

Computed at

2024-12-05 00:49:03

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: agm033007668).

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 agm033007668
data_agm033007668
_cell_length_a     7.94906
_cell_length_b     7.94906
_cell_length_c     7.95695
_cell_angle_alpha  80.41542
_cell_angle_beta   99.58458
_cell_angle_gamma  59.99491
_cell_volume       410.54412
_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 0.16662 0.16662 0.50000 1.00000
  Nd2 Nd 0.83338 0.83338 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33329 0.33329 0.00000 1.00000
  Sm2 Sm 0.66671 0.66671 0.00000 1.00000
  Bi1 Bi 0.41527 0.91764 0.24700 1.00000
  Bi2 Bi 0.25089 0.74911 0.75383 1.00000
  Bi3 Bi 0.58473 0.08236 0.75300 1.00000
  Bi4 Bi 0.08236 0.58473 0.24700 1.00000
  Bi5 Bi 0.74911 0.25089 0.24617 1.00000
  Bi6 Bi 0.91764 0.41527 0.75300 1.00000
Get direct link