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NdTm7Sn4

Alexandria ALEX

Alex-ID: agm003666436 · Space group: C2/m (#12)

Basic Information

Formula
NdTm7Sn4
Alex-ID
agm003666436
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.11
ų
Cell a
5.6285
Å
Cell b
9.5325
Å
Cell c
7.3345
Å
α angle
79.44
°
β angle
67.44
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm7Sn4
Nd
1.00 · 8.3%
Tm
7.00 · 58.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4234
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-54.4858
eV
Raw total energy
-54.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
12.9798
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

NdTm15 Tm5Sn3 Nd3Tm2Sn3

Computed at

2022-04-22 07:07:43.371535

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: agm003666436).

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 agm003666436
data_agm003666436
_cell_length_a     5.62852
_cell_length_b     9.53248
_cell_length_c     7.33455
_cell_angle_alpha  79.44190
_cell_angle_beta   67.43698
_cell_angle_gamma  72.82875
_cell_volume       346.11343
_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 0.00000 0.00000 1.00000
  Tm1 Tm 0.78652 0.88670 0.54026 1.00000
  Tm2 Tm 0.21348 0.11330 0.45974 1.00000
  Tm3 Tm 0.06006 0.62298 0.25690 1.00000
  Tm4 Tm 0.93994 0.37702 0.74310 1.00000
  Tm5 Tm 0.33088 0.59191 0.74633 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.66912 0.40809 0.25367 1.00000
  Sn1 Sn 0.57315 0.22305 0.63065 1.00000
  Sn2 Sn 0.42685 0.77695 0.36935 1.00000
  Sn3 Sn 0.69889 0.67607 0.92614 1.00000
  Sn4 Sn 0.30111 0.32393 0.07386 1.00000
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