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Nd3(SmTm)4

Alexandria ALEX

Alex-ID: agm009328362 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(SmTm)4
Alex-ID
agm009328362
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.61
ų
Cell a
6.2025
Å
Cell b
6.2025
Å
Cell c
16.8204
Å
α angle
90.15
°
β angle
90.15
°
γ angle
33.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmTm)4
Nd
3.00 · 27.3%
Sm
4.00 · 36.4%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-50.8745
eV
Raw total energy
-50.8745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_202_spg2

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2024-05-10 05:22:02.386372

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: agm009328362).

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 agm009328362
data_agm009328362
_cell_length_a     6.20251
_cell_length_b     6.20251
_cell_length_c     16.82043
_cell_angle_alpha  90.15098
_cell_angle_beta   90.15098
_cell_angle_gamma  33.76137
_cell_volume       359.61500
_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 0.18241 0.18241 0.77232 1.00000
  Nd2 Nd 0.81759 0.81759 0.22768 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.45316 0.45316 0.68194 1.00000
  Sm2 Sm 0.36465 0.36465 0.04528 1.00000
  Sm3 Sm 0.63535 0.63535 0.95472 1.00000
  Sm4 Sm 0.54684 0.54684 0.31806 1.00000
  Tm1 Tm 0.72792 0.72792 0.58960 1.00000
  Tm2 Tm 0.27208 0.27208 0.41040 1.00000
  Tm3 Tm 0.09081 0.09081 0.13562 1.00000
  Tm4 Tm 0.90919 0.90919 0.86438 1.00000
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