Navigation

HEAS Data Platform · Materials Science Database

NdSmBi2

Alexandria ALEX

Alex-ID: agm078109741 · Space group: C2/m (#12)

Basic Information

Formula
NdSmBi2
Alex-ID
agm078109741
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.81
ų
Cell a
10.2445
Å
Cell b
10.2445
Å
Cell c
9.1592
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmBi2
Nd
3.00 · 25.0%
Sm
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.9343
eV/atom
Corrected total energy
-62.9851
eV
Raw total energy
-62.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
1.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

Nd3SmBi4 NdSm3Bi4

Computed at

2025-01-09 18:23:42

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: agm078109741).

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 agm078109741
data_agm078109741
_cell_length_a     10.24447
_cell_length_b     10.24447
_cell_length_c     9.15915
_cell_angle_alpha  77.09452
_cell_angle_beta   102.90548
_cell_angle_gamma  154.09234
_cell_volume       408.81172
_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
  Nd1 Nd 0.83396 0.16604 0.16704 1.00000
  Nd2 Nd 0.16604 0.83396 0.83296 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.83273 0.16727 0.66598 1.00000
  Sm2 Sm 0.16727 0.83273 0.33402 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.99881 0.00119 0.74712 1.00000
  Bi2 Bi 0.00119 0.99881 0.25288 1.00000
  Bi3 Bi 0.33353 0.66647 0.41884 1.00000
  Bi4 Bi 0.66647 0.33353 0.58116 1.00000
  Bi5 Bi 0.33310 0.66690 0.91416 1.00000
  Bi6 Bi 0.66690 0.33310 0.08584 1.00000
Get direct link