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NdSm8Tm5

Alexandria ALEX

Alex-ID: agm006111807 · Space group: I-4 (#82)

Basic Information

Formula
NdSm8Tm5
Alex-ID
agm006111807
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
470.75
ų
Cell a
8.4994
Å
Cell b
8.4993
Å
Cell c
8.4994
Å
α angle
111.61
°
β angle
105.27
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm8Tm5
Nd
1.00 · 7.1%
Sm
8.00 · 57.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2495
eV/atom
Formation energy
0.2468
eV/atom
Corrected total energy
-61.4631
eV
Raw total energy
-61.4631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.9792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

NdSmTm4 SmTm2 Sm

Computed at

2023-08-11 05:11:05.555523

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: agm006111807).

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 agm006111807
data_agm006111807
_cell_length_a     8.49940
_cell_length_b     8.49926
_cell_length_c     8.49940
_cell_angle_alpha  111.61169
_cell_angle_beta   105.27150
_cell_angle_gamma  111.61112
_cell_volume       470.75477
_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 0.25000 0.50000 0.75000 1.00000
  Sm1 Sm 0.16291 0.73517 0.07686 1.00000
  Sm2 Sm 0.92314 0.08606 0.65832 1.00000
  Sm3 Sm 0.72444 0.25577 0.32923 1.00000
  Sm4 Sm 0.67077 0.39521 0.92654 1.00000
  Sm5 Sm 0.53133 0.60479 0.27556 1.00000
  Sm6 Sm 0.57226 0.91394 0.83709 1.00000
  Sm7 Sm 0.34168 0.26483 0.42774 1.00000
  Sm8 Sm 0.07346 0.74423 0.46867 1.00000
  Tm1 Tm 0.03897 0.31589 0.13247 1.00000
  Tm2 Tm 0.86753 0.90650 0.18342 1.00000
  Tm3 Tm 0.81658 0.68411 0.72308 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.27692 0.09350 0.96103 1.00000
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