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Nd4Sm2Tm

Alexandria ALEX

Alex-ID: agm040489647 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Sm2Tm
Alex-ID
agm040489647
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
238.70
ų
Cell a
20.6806
Å
Cell b
20.6806
Å
Cell c
20.6806
Å
α angle
10.15
°
β angle
10.15
°
γ angle
10.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm2Tm
Nd
4.00 · 57.1%
Sm
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-32.6398
eV
Raw total energy
-32.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9575
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Nd3Sm5 Nd6SmTm2 Nd

Computed at

2025-04-18 18:13:46

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: agm040489647).

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 agm040489647
data_agm040489647
_cell_length_a     20.68059
_cell_length_b     20.68059
_cell_length_c     20.68059
_cell_angle_alpha  10.15414
_cell_angle_beta   10.15414
_cell_angle_gamma  10.15414
_cell_volume       238.69556
_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 0.85734 0.85734 0.85734 1.00000
  Nd2 Nd 0.71333 0.71333 0.71333 1.00000
  Nd3 Nd 0.28667 0.28667 0.28667 1.00000
  Nd4 Nd 0.14266 0.14266 0.14266 1.00000
  Sm1 Sm 0.57235 0.57235 0.57235 1.00000
  Sm2 Sm 0.42765 0.42765 0.42765 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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