Navigation

HEAS Data Platform · Materials Science Database

Nd3SmTm8

Alexandria ALEX

Alex-ID: agm006014053 · Space group: Immm (#71)

Basic Information

Formula
Nd3SmTm8
Alex-ID
agm006014053
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.26
ų
Cell a
8.6191
Å
Cell b
8.6191
Å
Cell c
8.6191
Å
α angle
97.49
°
β angle
136.52
°
γ angle
98.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmTm8
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2963
eV/atom
Formation energy
0.2918
eV/atom
Corrected total energy
-51.3106
eV
Raw total energy
-51.3106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.9048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

NdSmTm4 Nd2Tm7 Nd6SmTm2

Computed at

2023-09-08 13:32:16.280056

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: agm006014053).

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 agm006014053
data_agm006014053
_cell_length_a     8.61911
_cell_length_b     8.61910
_cell_length_c     8.61911
_cell_angle_alpha  97.49218
_cell_angle_beta   136.51821
_cell_angle_gamma  98.28029
_cell_volume       409.25520
_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 0.75087 0.25087 1.00000
  Nd2 Nd 0.50000 0.24913 0.74913 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.49901 0.24850 0.25062 1.00000
  Tm2 Tm 0.50099 0.75160 0.74949 1.00000
  Tm3 Tm 0.00212 0.75150 0.25051 1.00000
  Tm4 Tm 0.99789 0.24840 0.74938 1.00000
  Tm5 Tm 0.17136 0.42120 0.24975 1.00000
  Tm6 Tm 0.82864 0.07839 0.24985 1.00000
  Tm7 Tm 0.82854 0.57880 0.75015 1.00000
  Tm8 Tm 0.17146 0.92161 0.75025 1.00000
Get direct link