Navigation

HEAS Data Platform · Materials Science Database

Nd3Sm2ThSb6

Alexandria ALEX

Alex-ID: agm030222220 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2ThSb6
Alex-ID
agm030222220
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.21
ų
Cell a
10.0706
Å
Cell b
10.0706
Å
Cell c
9.0149
Å
α angle
77.00
°
β angle
103.00
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2ThSb6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.1493
eV/atom
Corrected total energy
-69.7122
eV
Raw total energy
-69.7121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm5ThSb6 Nd5ThSb6

Computed at

2024-12-23 12:31:32

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: agm030222220).

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 agm030222220
data_agm030222220
_cell_length_a     10.07062
_cell_length_b     10.07062
_cell_length_c     9.01486
_cell_angle_alpha  77.00238
_cell_angle_beta   102.99762
_cell_angle_gamma  154.12628
_cell_volume       388.20636
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16719 0.83281 0.83183 1.00000
  Nd3 Nd 0.83281 0.16719 0.16817 1.00000
  Sm1 Sm 0.16788 0.83212 0.33553 1.00000
  Sm2 Sm 0.83212 0.16788 0.66447 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66605 0.33395 0.08506 1.00000
  Sb2 Sb 0.33290 0.66710 0.41859 1.00000
  Sb3 Sb 0.33395 0.66605 0.91494 1.00000
  Sb4 Sb 0.99892 0.00108 0.75082 1.00000
  Sb5 Sb 0.00108 0.99892 0.24918 1.00000
  Sb6 Sb 0.66710 0.33290 0.58141 1.00000
Get direct link