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Nd3Sm4Tl

Alexandria ALEX

Alex-ID: agm005998429 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd3Sm4Tl
Alex-ID
agm005998429
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.59
ų
Cell a
3.6750
Å
Cell b
3.6750
Å
Cell c
19.7389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm4Tl
Tl
1.00 · 12.5%
Nd
3.00 · 37.5%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-36.1592
eV
Raw total energy
-36.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.0763
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Nd3Sm5 NdSm5 Nd5Tl3

Computed at

2023-09-30 21:26:55.834734

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: agm005998429).

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 agm005998429
data_agm005998429
_cell_length_a     3.67501
_cell_length_b     3.67501
_cell_length_c     19.73887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.58677
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.23796 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.76204 1.00000
  Sm1 Sm 0.00000 0.00000 0.89207 1.00000
  Sm2 Sm 0.00000 0.00000 0.10793 1.00000
  Sm3 Sm 0.00000 0.00000 0.36968 1.00000
  Sm4 Sm 0.00000 0.00000 0.63032 1.00000
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