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NdSm6Tm

Alexandria ALEX

Alex-ID: agm005779249 · Space group: C2/m (#12)

Basic Information

Formula
NdSm6Tm
Alex-ID
agm005779249
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.36
ų
Cell a
6.4962
Å
Cell b
6.4962
Å
Cell c
9.7126
Å
α angle
87.92
°
β angle
137.28
°
γ angle
87.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm6Tm
Nd
1.00 · 12.5%
Sm
6.00 · 75.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
0.1497
eV/atom
Corrected total energy
-36.3871
eV
Raw total energy
-36.3871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.2628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2023-07-25 00:52:28.124475

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: agm005779249).

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 agm005779249
data_agm005779249
_cell_length_a     6.49617
_cell_length_b     6.49617
_cell_length_c     9.71255
_cell_angle_alpha  87.92460
_cell_angle_beta   137.28033
_cell_angle_gamma  87.46144
_cell_volume       276.35604
_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 0.00000 1.00000
  Sm1 Sm 0.44960 0.48280 0.29444 1.00000
  Sm2 Sm 0.81164 0.84484 0.29444 1.00000
  Sm3 Sm 0.18836 0.15516 0.70556 1.00000
  Sm4 Sm 0.55040 0.51720 0.70556 1.00000
  Sm5 Sm 0.84716 0.34533 0.19250 1.00000
  Sm6 Sm 0.15284 0.65467 0.80750 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
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