Navigation

HEAS Data Platform · Materials Science Database

Nd3(TmSn)2

Alexandria ALEX

Alex-ID: agm003308488 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(TmSn)2
Alex-ID
agm003308488
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.11
ų
Cell a
3.5017
Å
Cell b
7.8661
Å
Cell c
8.8780
Å
α angle
114.57
°
β angle
101.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(TmSn)2
Nd
3.00 · 42.9%
Tm
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
-0.2890
eV/atom
Corrected total energy
-33.2886
eV
Raw total energy
-33.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.2410
Total magnetisation
0.0155
μB

Additional Information

Prototype ID

A2B2C3_217_spg2

Decomposition

NdTm2 Nd3Tm2Sn3 Nd

Computed at

2022-02-03 23:29:54.049026

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: agm003308488).

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 agm003308488
data_agm003308488
_cell_length_a     3.50173
_cell_length_b     7.86611
_cell_length_c     8.87797
_cell_angle_alpha  114.56904
_cell_angle_beta   101.37411
_cell_angle_gamma  90.00000
_cell_volume       217.11081
_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 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.22136 0.71148 0.44273 1.00000
  Nd3 Nd 0.77864 0.28852 0.55727 1.00000
  Tm1 Tm 0.91222 0.80060 0.82444 1.00000
  Tm2 Tm 0.08778 0.19940 0.17556 1.00000
  Sn1 Sn 0.60154 0.88348 0.20308 1.00000
  Sn2 Sn 0.39846 0.11652 0.79692 1.00000
Get direct link