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Nd3Sm7Tm2

Alexandria ALEX

Alex-ID: agm024405591 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm7Tm2
Alex-ID
agm024405591
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.06
ų
Cell a
17.6317
Å
Cell b
17.6317
Å
Cell c
6.2562
Å
α angle
86.60
°
β angle
93.40
°
γ angle
168.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm7Tm2
Nd
3.00 · 25.0%
Sm
7.00 · 58.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-56.1372
eV
Raw total energy
-56.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2025-03-12 01:53:30

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: agm024405591).

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 agm024405591
data_agm024405591
_cell_length_a     17.63172
_cell_length_b     17.63172
_cell_length_c     6.25621
_cell_angle_alpha  86.59823
_cell_angle_beta   93.40177
_cell_angle_gamma  168.04791
_cell_volume       402.06227
_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 0.16722 0.83278 0.38647 1.00000
  Nd3 Nd 0.83278 0.16722 0.61353 1.00000
  Sm1 Sm 0.24883 0.75117 0.75064 1.00000
  Sm2 Sm 0.75117 0.24883 0.24936 1.00000
  Sm3 Sm 0.58393 0.41607 0.19466 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.41607 0.58393 0.80534 1.00000
  Sm6 Sm 0.91486 0.08514 0.30512 1.00000
  Sm7 Sm 0.08514 0.91486 0.69488 1.00000
  Tm1 Tm 0.66713 0.33287 0.89011 1.00000
  Tm2 Tm 0.33287 0.66713 0.10989 1.00000
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