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Nd3Sm3Tm2

Alexandria ALEX

Alex-ID: agm003327490 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd3Sm3Tm2
Alex-ID
agm003327490
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.33
ų
Cell a
5.7728
Å
Cell b
6.0265
Å
Cell c
8.7823
Å
α angle
109.81
°
β angle
109.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3Tm2
Nd
3.00 · 37.5%
Sm
3.00 · 37.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
0.0783
eV/atom
Corrected total energy
-36.8041
eV
Raw total energy
-36.8041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
13.1652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2022-01-22 21:43:27.513960

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: agm003327490).

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 agm003327490
data_agm003327490
_cell_length_a     5.77276
_cell_length_b     6.02649
_cell_length_c     8.78225
_cell_angle_alpha  109.81273
_cell_angle_beta   109.18751
_cell_angle_gamma  90.00000
_cell_volume       269.33434
_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 0.86484 0.30756 0.72967 1.00000
  Nd2 Nd 0.13516 0.69244 0.27033 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.36547 0.91979 0.73095 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.63453 0.08021 0.26905 1.00000
  Tm1 Tm 0.74983 0.68218 0.49966 1.00000
  Tm2 Tm 0.25017 0.31782 0.50034 1.00000
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