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Nd3Sm5Tm4

Alexandria ALEX

Alex-ID: agm027467503 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Sm5Tm4
Alex-ID
agm027467503
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
395.25
ų
Cell a
6.2787
Å
Cell b
7.2530
Å
Cell c
8.9280
Å
α angle
101.71
°
β angle
96.75
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm5Tm4
Nd
3.00 · 25.0%
Sm
5.00 · 41.7%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-55.7408
eV
Raw total energy
-55.7408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
16.7615
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C5_168_spg2

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2025-03-29 17:10:53

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: agm027467503).

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 agm027467503
data_agm027467503
_cell_length_a     6.27875
_cell_length_b     7.25301
_cell_length_c     8.92799
_cell_angle_alpha  101.70759
_cell_angle_beta   96.74999
_cell_angle_gamma  89.97716
_cell_volume       395.24589
_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 0.38835 0.83383 0.83549 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.61165 0.16617 0.16451 1.00000
  Sm1 Sm 0.89047 0.58419 0.83725 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00180 0.24851 0.50204 1.00000
  Sm4 Sm 0.99820 0.75149 0.49796 1.00000
  Sm5 Sm 0.10953 0.41581 0.16275 1.00000
  Tm1 Tm 0.60952 0.66672 0.16563 1.00000
  Tm2 Tm 0.88933 0.08426 0.83387 1.00000
  Tm3 Tm 0.11067 0.91574 0.16613 1.00000
  Tm4 Tm 0.39048 0.33328 0.83437 1.00000
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