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Nd3Sm3Tl2

Alexandria ALEX

Alex-ID: agm010059906 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3Sm3Tl2
Alex-ID
agm010059906
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.80
ų
Cell a
10.1332
Å
Cell b
10.1332
Å
Cell c
10.1332
Å
α angle
150.16
°
β angle
150.19
°
γ angle
42.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3Tl2
Nd
3.00 · 37.5%
Sm
3.00 · 37.5%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.1614
eV/atom
Corrected total energy
-34.5114
eV
Raw total energy
-34.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.5519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1478_spg71

Decomposition

Sm5Tl3 Nd5Tl3 Sm

Computed at

2024-03-07 06:31:24.892090

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: agm010059906).

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 agm010059906
data_agm010059906
_cell_length_a     10.13319
_cell_length_b     10.13319
_cell_length_c     10.13319
_cell_angle_alpha  150.15531
_cell_angle_beta   150.18594
_cell_angle_gamma  42.69100
_cell_volume       256.79531
_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 0.36458 0.86458 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.63542 0.13542 0.50000 1.00000
  Sm1 Sm 0.86285 0.36285 0.50000 1.00000
  Sm2 Sm 0.13715 0.63715 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74995 0.74995 0.00000 1.00000
  Tl2 Tl 0.25005 0.25005 0.00000 1.00000
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