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Nd2SmTm3

Alexandria ALEX

Alex-ID: agm017120935 · Space group: C2/m (#12)

Basic Information

Formula
Nd2SmTm3
Alex-ID
agm017120935
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.94
ų
Cell a
9.4525
Å
Cell b
9.4525
Å
Cell c
10.1267
Å
α angle
57.82
°
β angle
122.18
°
γ angle
149.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmTm3
Nd
4.00 · 33.3%
Sm
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-55.0704
eV
Raw total energy
-55.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
15.4892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3072_spg12

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2025-04-14 04:12:34

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: agm017120935).

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 agm017120935
data_agm017120935
_cell_length_a     9.45252
_cell_length_b     9.45252
_cell_length_c     10.12671
_cell_angle_alpha  57.82162
_cell_angle_beta   122.17838
_cell_angle_gamma  149.04123
_cell_volume       387.93583
_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 0.24880 0.75120 0.12670 1.00000
  Nd2 Nd 0.75120 0.24880 0.87330 1.00000
  Nd3 Nd 0.91697 0.08303 0.29050 1.00000
  Nd4 Nd 0.08303 0.91697 0.70950 1.00000
  Sm1 Sm 0.41548 0.58452 0.54507 1.00000
  Sm2 Sm 0.58452 0.41548 0.45493 1.00000
  Tm1 Tm 0.25109 0.74891 0.62323 1.00000
  Tm2 Tm 0.08330 0.91670 0.20617 1.00000
  Tm3 Tm 0.41811 0.58189 0.03838 1.00000
  Tm4 Tm 0.74891 0.25109 0.37677 1.00000
  Tm5 Tm 0.58189 0.41811 0.96162 1.00000
  Tm6 Tm 0.91670 0.08330 0.79383 1.00000
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