Navigation

HEAS Data Platform · Materials Science Database

NdSm3(TmBi3)2

Alexandria ALEX

Alex-ID: agm028964732 · Space group: C2/m (#12)

Basic Information

Formula
NdSm3(TmBi3)2
Alex-ID
agm028964732
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.49
ų
Cell a
7.8439
Å
Cell b
7.8439
Å
Cell c
7.8368
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3(TmBi3)2
Nd
1.00 · 8.3%
Sm
3.00 · 25.0%
Tm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.8747
eV/atom
Corrected total energy
-61.6679
eV
Raw total energy
-61.6679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1645
eV
DOS at Fermi level
2.2393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

NdSm3Bi4 TmBi

Computed at

2025-02-28 00:49:13

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: agm028964732).

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 agm028964732
data_agm028964732
_cell_length_a     7.84391
_cell_length_b     7.84391
_cell_length_c     7.83684
_cell_angle_alpha  80.38757
_cell_angle_beta   99.61243
_cell_angle_gamma  59.97721
_cell_volume       393.49458
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.16359 0.16359 0.00000 1.00000
  Sm2 Sm 0.83641 0.83641 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.33222 0.33222 0.50000 1.00000
  Tm2 Tm 0.66778 0.66778 0.50000 1.00000
  Bi1 Bi 0.42230 0.91766 0.74632 1.00000
  Bi2 Bi 0.25957 0.74043 0.25701 1.00000
  Bi3 Bi 0.57770 0.08234 0.25368 1.00000
  Bi4 Bi 0.08234 0.57770 0.74632 1.00000
  Bi5 Bi 0.74043 0.25957 0.74299 1.00000
  Bi6 Bi 0.91766 0.42230 0.25368 1.00000
Get direct link