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Nd(SmTl)5

Alexandria ALEX

Alex-ID: agm003673955 · Space group: C2/m (#12)

Basic Information

Formula
Nd(SmTl)5
Alex-ID
agm003673955
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.69
ų
Cell a
6.0629
Å
Cell b
8.7745
Å
Cell c
7.2015
Å
α angle
97.86
°
β angle
90.00
°
γ angle
110.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmTl)5
Nd
1.00 · 9.1%
Sm
5.00 · 45.5%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2273
eV/atom
Formation energy
-0.1306
eV/atom
Corrected total energy
-41.6581
eV
Raw total energy
-41.6581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5076
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

NdSmTl2 Sm5Tl3 SmTl

Computed at

2022-04-09 15:31:32.906947

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: agm003673955).

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 agm003673955
data_agm003673955
_cell_length_a     6.06287
_cell_length_b     8.77449
_cell_length_c     7.20152
_cell_angle_alpha  97.85743
_cell_angle_beta   90.00000
_cell_angle_gamma  110.21128
_cell_volume       355.68501
_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
  Sm1 Sm 0.64007 0.28014 0.40375 1.00000
  Sm2 Sm 0.67870 0.35741 0.91451 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.32130 0.64259 0.08549 1.00000
  Sm5 Sm 0.35993 0.71986 0.59625 1.00000
  Tl1 Tl 0.82561 0.65121 0.26570 1.00000
  Tl2 Tl 0.83214 0.66428 0.71272 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.16786 0.33572 0.28728 1.00000
  Tl5 Tl 0.17439 0.34879 0.73430 1.00000
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