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Nd2(SmTm)3

Alexandria ALEX

Alex-ID: agm011780185 · Space group: C2/m (#12)

Basic Information

Formula
Nd2(SmTm)3
Alex-ID
agm011780185
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.64
ų
Cell a
12.1388
Å
Cell b
12.1388
Å
Cell c
6.2271
Å
α angle
75.04
°
β angle
104.96
°
γ angle
162.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(SmTm)3
Nd
2.00 · 25.0%
Sm
3.00 · 37.5%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-37.1189
eV
Raw total energy
-37.1189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
9.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_53_spg1

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2025-07-01 06:37:01

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: agm011780185).

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 agm011780185
data_agm011780185
_cell_length_a     12.13878
_cell_length_b     12.13878
_cell_length_c     6.22707
_cell_angle_alpha  75.04232
_cell_angle_beta   104.95768
_cell_angle_gamma  162.88670
_cell_volume       260.64335
_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 0.74897 0.25103 0.25138 1.00000
  Nd2 Nd 0.25103 0.74897 0.74862 1.00000
  Sm1 Sm 0.37604 0.62396 0.21320 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.62396 0.37604 0.78680 1.00000
  Tm1 Tm 0.87642 0.12358 0.71106 1.00000
  Tm2 Tm 0.12358 0.87642 0.28894 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
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